S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate

C16H16O3S2 — CID 10969265

IUPACS-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate
SMILESCSC(=O)C(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O3S2/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyOIGCHVZPOGSDKF-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.96
Rot. Bonds5

About S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate

S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate (PubChem CID 10969265) has the molecular formula C16H16O3S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate.

Molecular Properties

Compound NameS-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate
PubChem CID10969265
Molecular FormulaC16H16O3S2
Molecular Weight320.44 g/mol
Exact Mass320.05
IUPAC NameS-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate
SMILESCSC(=O)C(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O3S2/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3
InChIKeyOIGCHVZPOGSDKF-UHFFFAOYSA-N
XLogP2.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(4-chlorophenyl)sulfonyl-3-phenylpropanoate
CID 1363556
(2R)-2-methylsulfonyl-3-phenylpropanoic acid
CID 93311954
(2R)-2-(benzenesulfonyl)butanoic acid
CID 92981674
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
3-phenyl-2-sulfamoylpropanoic acid
CID 70062822
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
(2S)-2-methylsulfonyl-1,3-diphenylpropan-1-one
CID 135042830
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088
S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate
CID 154981555
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
2-(benzenesulfonyl)-N,N-dibenzylpropanamide
CID 112779733

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate?
The IUPAC name of S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate (CID 10969265) is S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate.
What is the SMILES notation for S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate?
The canonical SMILES for S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate is CSC(=O)C(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate?
The InChIKey is OIGCHVZPOGSDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S2/c1-20-16(17)15(12-13-8-4-2-5-9-13)21(18,19)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3.
What are the key properties of S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate?
S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate has a molecular weight of 320.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(benzenesulfonyl)-3-phenylpropanethioate is sourced from PubChem (CID 10969265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).