[4-(methylamino)-3-sulfanylphenyl]-phenylmethanone

C14H13NOS — CID 101407119

IUPAC[4-(methylamino)-3-sulfanylphenyl]-phenylmethanone
SMILESCNc1ccc(C(=O)c2ccccc2)cc1S
InChIInChI=1S/C14H13NOS/c1-15-12-8-7-11(9-13(12)17)14(16)10-5-3-2-4-6-10/h2-9,15,17H,1H3
InChIKeyPWQFRHHTFMMCII-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.25
Rot. Bonds3

About [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone

[4-(methylamino)-3-sulfanylphenyl]-phenylmethanone (PubChem CID 101407119) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(methylamino)-3-sulfanylphenyl]-phenylmethanone
PubChem CID101407119
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name[4-(methylamino)-3-sulfanylphenyl]-phenylmethanone
SMILESCNc1ccc(C(=O)c2ccccc2)cc1S
InChIInChI=1S/C14H13NOS/c1-15-12-8-7-11(9-13(12)17)14(16)10-5-3-2-4-6-10/h2-9,15,17H,1H3
InChIKeyPWQFRHHTFMMCII-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone?
The IUPAC name of [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone (CID 101407119) is [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone.
What is the SMILES notation for [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone?
The canonical SMILES for [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone is CNc1ccc(C(=O)c2ccccc2)cc1S.
What is the InChIKey of [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone?
The InChIKey is PWQFRHHTFMMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-15-12-8-7-11(9-13(12)17)14(16)10-5-3-2-4-6-10/h2-9,15,17H,1H3.
What are the key properties of [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone?
[4-(methylamino)-3-sulfanylphenyl]-phenylmethanone has a molecular weight of 243.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-3-sulfanylphenyl]-phenylmethanone is sourced from PubChem (CID 101407119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).