aniline;bis(4-sulfanylphenyl)methanone

C19H17NOS2 — CID 18508820

IUPACaniline;bis(4-sulfanylphenyl)methanone
SMILESNc1ccccc1.O=C(c1ccc(S)cc1)c1ccc(S)cc1
InChIInChI=1S/C13H10OS2.C6H7N/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10;7-6-4-2-1-3-5-6/h1-8,15-16H;1-5H,7H2
InChIKeyRPMFOFLDUYQLNT-UHFFFAOYSA-N
MW339.49 g/mol
LogP4.76
Rot. Bonds2

About aniline;bis(4-sulfanylphenyl)methanone

aniline;bis(4-sulfanylphenyl)methanone (PubChem CID 18508820) has the molecular formula C19H17NOS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is aniline;bis(4-sulfanylphenyl)methanone.

Molecular Properties

Compound Nameaniline;bis(4-sulfanylphenyl)methanone
PubChem CID18508820
Molecular FormulaC19H17NOS2
Molecular Weight339.49 g/mol
Exact Mass339.08
IUPAC Nameaniline;bis(4-sulfanylphenyl)methanone
SMILESNc1ccccc1.O=C(c1ccc(S)cc1)c1ccc(S)cc1
InChIInChI=1S/C13H10OS2.C6H7N/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10;7-6-4-2-1-3-5-6/h1-8,15-16H;1-5H,7H2
InChIKeyRPMFOFLDUYQLNT-UHFFFAOYSA-N
XLogP4.76
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminophenyl)-phenylmethanone
CID 14346
phenyl-[4-[(4-sulfanylphenyl)disulfanyl]phenyl]methanone
CID 175488031
bis(4-aminobenzenethiol);benzene
CID 159139687
(3-aminophenyl)-phenylmethanone
CID 17817
diphenylmethanone
CID 3102
(3-aminophenyl)-(4-aminophenyl)methanone;bis(4-aminophenyl)methanone
CID 160593593
(3-aminophenyl)-(4-aminophenyl)methanone;bis(3-aminophenyl)methanone
CID 69316817
diphenylmethanone;4-fluoroaniline
CID 174706224
[4-[4-(4-aminobenzoyl)phenyl]phenyl]-(4-aminophenyl)methanone
CID 14344374
(4-aminophenyl)-[4-(1-phenylethyl)phenyl]methanone
CID 19939681
sodium;aniline;carbonic acid;hydride
CID 175280477
disodium;diphenylmethanone
CID 19380838

Frequently Asked Questions

What is the IUPAC name of aniline;bis(4-sulfanylphenyl)methanone?
The IUPAC name of aniline;bis(4-sulfanylphenyl)methanone (CID 18508820) is aniline;bis(4-sulfanylphenyl)methanone.
What is the SMILES notation for aniline;bis(4-sulfanylphenyl)methanone?
The canonical SMILES for aniline;bis(4-sulfanylphenyl)methanone is Nc1ccccc1.O=C(c1ccc(S)cc1)c1ccc(S)cc1.
What is the InChIKey of aniline;bis(4-sulfanylphenyl)methanone?
The InChIKey is RPMFOFLDUYQLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10OS2.C6H7N/c14-13(9-1-5-11(15)6-2-9)10-3-7-12(16)8-4-10;7-6-4-2-1-3-5-6/h1-8,15-16H;1-5H,7H2.
What are the key properties of aniline;bis(4-sulfanylphenyl)methanone?
aniline;bis(4-sulfanylphenyl)methanone has a molecular weight of 339.49 g/mol, XLogP of 4.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;bis(4-sulfanylphenyl)methanone is sourced from PubChem (CID 18508820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).