1-imino-4-phenylsulfanylbutan-2-one

C10H11NOS — CID 91148211

IUPAC1-imino-4-phenylsulfanylbutan-2-one
SMILES[H]/N=C/C(=O)CCSc1ccccc1
InChIInChI=1S/C10H11NOS/c11-8-9(12)6-7-13-10-4-2-1-3-5-10/h1-5,8,11H,6-7H2/b11-8+
InChIKeySNSCWAYHMFSHBY-DHZHZOJOSA-N
MW193.27 g/mol
LogP2.39
Rot. Bonds5

About 1-imino-4-phenylsulfanylbutan-2-one

1-imino-4-phenylsulfanylbutan-2-one (PubChem CID 91148211) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 1-imino-4-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-imino-4-phenylsulfanylbutan-2-one
PubChem CID91148211
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name1-imino-4-phenylsulfanylbutan-2-one
SMILES[H]/N=C/C(=O)CCSc1ccccc1
InChIInChI=1S/C10H11NOS/c11-8-9(12)6-7-13-10-4-2-1-3-5-10/h1-5,8,11H,6-7H2/b11-8+
InChIKeySNSCWAYHMFSHBY-DHZHZOJOSA-N
XLogP2.39
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imino-4-phenylsulfanylbutan-2-one?
The IUPAC name of 1-imino-4-phenylsulfanylbutan-2-one (CID 91148211) is 1-imino-4-phenylsulfanylbutan-2-one.
What is the SMILES notation for 1-imino-4-phenylsulfanylbutan-2-one?
The canonical SMILES for 1-imino-4-phenylsulfanylbutan-2-one is [H]/N=C/C(=O)CCSc1ccccc1.
What is the InChIKey of 1-imino-4-phenylsulfanylbutan-2-one?
The InChIKey is SNSCWAYHMFSHBY-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H11NOS/c11-8-9(12)6-7-13-10-4-2-1-3-5-10/h1-5,8,11H,6-7H2/b11-8+.
What are the key properties of 1-imino-4-phenylsulfanylbutan-2-one?
1-imino-4-phenylsulfanylbutan-2-one has a molecular weight of 193.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-4-phenylsulfanylbutan-2-one is sourced from PubChem (CID 91148211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).