2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one

C6H10N2OS — CID 166942678

IUPAC2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one
SMILESCSN1N=CCCCC1=O
InChIInChI=1S/C6H10N2OS/c1-10-8-6(9)4-2-3-5-7-8/h5H,2-4H2,1H3
InChIKeyNSFMQQJCXWKGFV-UHFFFAOYSA-N
MW158.23 g/mol
LogP1.26
Rot. Bonds1

About 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one

2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one (PubChem CID 166942678) has the molecular formula C6H10N2OS and a molecular weight of 158.23 g/mol. Its IUPAC name is 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one.

Molecular Properties

Compound Name2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one
PubChem CID166942678
Molecular FormulaC6H10N2OS
Molecular Weight158.23 g/mol
Exact Mass158.05
IUPAC Name2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one
SMILESCSN1N=CCCCC1=O
InChIInChI=1S/C6H10N2OS/c1-10-8-6(9)4-2-3-5-7-8/h5H,2-4H2,1H3
InChIKeyNSFMQQJCXWKGFV-UHFFFAOYSA-N
XLogP1.26
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one?
The IUPAC name of 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one (CID 166942678) is 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one.
What is the SMILES notation for 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one?
The canonical SMILES for 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one is CSN1N=CCCCC1=O.
What is the InChIKey of 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one?
The InChIKey is NSFMQQJCXWKGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2OS/c1-10-8-6(9)4-2-3-5-7-8/h5H,2-4H2,1H3.
What are the key properties of 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one?
2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one has a molecular weight of 158.23 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,6-dihydro-4H-diazepin-3-one is sourced from PubChem (CID 166942678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).