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125488-66-6 | Acetic acid, 2-[(tetrahydro-2H-pyran-2-yl)thio]-
CAS No: 125488-66-6 Catalog No: AG000NQC MDL No:
Product Description
Catalog Number:
AG000NQC
Chemical Name:
Acetic acid, 2-[(tetrahydro-2H-pyran-2-yl)thio]-
CAS Number:
125488-66-6
Molecular Formula:
C7H12O3S
Molecular Weight:
176.2334
IUPAC Name:
2-(oxan-2-ylsulfanyl)acetic acid
InChI:
InChI=1S/C7H12O3S/c8-6(9)5-11-7-3-1-2-4-10-7/h7H,1-5H2,(H,8,9)
InChI Key:
NFZDVJZULSKYAY-UHFFFAOYSA-N
SMILES:
OC(=O)CSC1CCCCO1
Properties
Complexity:
138
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
176.051g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
176.23g/mol
Monoisotopic Mass:
176.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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