1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one

C9H15NOS — CID 130848503

IUPAC1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCC(C)C1
InChIInChI=1S/C9H15NOS/c1-3-9(11)10-4-5-12-7-8(2)6-10/h3,8H,1,4-7H2,2H3
InChIKeyXBCWTWLHQXZSHK-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.38
Rot. Bonds1

About 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one

1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one (PubChem CID 130848503) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one
PubChem CID130848503
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCC(C)C1
InChIInChI=1S/C9H15NOS/c1-3-9(11)10-4-5-12-7-8(2)6-10/h3,8H,1,4-7H2,2H3
InChIKeyXBCWTWLHQXZSHK-UHFFFAOYSA-N
XLogP1.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one (CID 130848503) is 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one is C=CC(=O)N1CCSCC(C)C1.
What is the InChIKey of 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
The InChIKey is XBCWTWLHQXZSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-3-9(11)10-4-5-12-7-8(2)6-10/h3,8H,1,4-7H2,2H3.
What are the key properties of 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one?
1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one has a molecular weight of 185.29 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,4-thiazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 130848503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).