S-benzamido 2-phenylethanethioate

C15H13NO2S — CID 88533970

IUPACS-benzamido 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SNC(=O)c1ccccc1
InChIInChI=1S/C15H13NO2S/c17-14(11-12-7-3-1-4-8-12)19-16-15(18)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
InChIKeyJBMYKXDKKKWDMZ-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.83
Rot. Bonds3

About S-benzamido 2-phenylethanethioate

S-benzamido 2-phenylethanethioate (PubChem CID 88533970) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is S-benzamido 2-phenylethanethioate.

Molecular Properties

Compound NameS-benzamido 2-phenylethanethioate
PubChem CID88533970
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC NameS-benzamido 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)SNC(=O)c1ccccc1
InChIInChI=1S/C15H13NO2S/c17-14(11-12-7-3-1-4-8-12)19-16-15(18)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
InChIKeyJBMYKXDKKKWDMZ-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzamide
CID 2331
Phthalamide
CID 6956
Benzohydroxamic acid
CID 10313
Benzamide, 2,2'-dithiobis-
CID 72552
4-Methylbenzamide
CID 69274
2-Methylbenzamide
CID 10704
Terephthalamide
CID 76381
m-Toluamide
CID 69253
1-Naphthalenecarboxamide
CID 75244
Isophthalamide
CID 74445
Benzoic acid, 2-benzoylhydrazide
CID 13085
4-Benzylbenzamide
CID 21920336

Frequently Asked Questions

What is the IUPAC name of S-benzamido 2-phenylethanethioate?
The IUPAC name of S-benzamido 2-phenylethanethioate (CID 88533970) is S-benzamido 2-phenylethanethioate.
What is the SMILES notation for S-benzamido 2-phenylethanethioate?
The canonical SMILES for S-benzamido 2-phenylethanethioate is O=C(Cc1ccccc1)SNC(=O)c1ccccc1.
What is the InChIKey of S-benzamido 2-phenylethanethioate?
The InChIKey is JBMYKXDKKKWDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c17-14(11-12-7-3-1-4-8-12)19-16-15(18)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18).
What are the key properties of S-benzamido 2-phenylethanethioate?
S-benzamido 2-phenylethanethioate has a molecular weight of 271.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzamido 2-phenylethanethioate is sourced from PubChem (CID 88533970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).