(2S)-2-phenylsulfanylpropanoate

C9H9O2S- — CID 7127744

IUPAC(2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)[O-]
InChIInChI=1S/C9H10O2S/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1/t7-/m0/s1
InChIKeySMVCUJHUXYLBIQ-ZETCQYMHSA-M
MW181.24 g/mol
LogP0.92
Rot. Bonds3

About (2S)-2-phenylsulfanylpropanoate

(2S)-2-phenylsulfanylpropanoate (PubChem CID 7127744) has the molecular formula C9H9O2S- and a molecular weight of 181.24 g/mol. Its IUPAC name is (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name(2S)-2-phenylsulfanylpropanoate
PubChem CID7127744
Molecular FormulaC9H9O2S-
Molecular Weight181.24 g/mol
Exact Mass181.03
IUPAC Name(2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)[O-]
InChIInChI=1S/C9H10O2S/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1/t7-/m0/s1
InChIKeySMVCUJHUXYLBIQ-ZETCQYMHSA-M
XLogP0.92
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-tert-butylphenyl)sulfanylpropanoate
CID 9484202
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
N-phenyl-2-phenylsulfanylpropanamide
CID 2889315
2-amino-3-phenylsulfanylbutanedioate
CID 135081130
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
(2S)-N-ethyl-2-phenylsulfanylpropanamide
CID 875325
2-[4-[bis(2-hydroxyethyl)amino]phenyl]sulfanylpropanoate
CID 57355889
3-cyclopentyl-2-phenylsulfanylbutanoate
CID 57373596
1-phenyl-4-phenylsulfanylpentan-3-one
CID 134935307
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
N-(2-aminoethyl)-2-phenylsulfanylpropanamide
CID 119384370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of (2S)-2-phenylsulfanylpropanoate (CID 7127744) is (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-phenylsulfanylpropanoate?
The InChIKey is SMVCUJHUXYLBIQ-ZETCQYMHSA-M. The full InChI is InChI=1S/C9H10O2S/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-phenylsulfanylpropanoate?
(2S)-2-phenylsulfanylpropanoate has a molecular weight of 181.24 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7127744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).