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

C8H13NOS — CID 61419364

IUPAC1-(1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCSCC1
InChIInChI=1S/C8H13NOS/c1-2-8(10)9-4-3-6-11-7-5-9/h2H,1,3-7H2
InChIKeyNGNXDCGXLCTBKH-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.14
Rot. Bonds1

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

1-(1,4-thiazepan-4-yl)prop-2-en-1-one (PubChem CID 61419364) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is 1-(1,4-thiazepan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4-thiazepan-4-yl)prop-2-en-1-one
PubChem CID61419364
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name1-(1,4-thiazepan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCSCC1
InChIInChI=1S/C8H13NOS/c1-2-8(10)9-4-3-6-11-7-5-9/h2H,1,3-7H2
InChIKeyNGNXDCGXLCTBKH-UHFFFAOYSA-N
XLogP1.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1,4-thiazepan-4-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-acryloyl-1-aza-4,7,11,14-tetrathiacyclohexadecane
CID 138393163
4-Butan-2-yl-2,3-dihydro-1,4-thiazepin-5-one
CID 89397598
1-[(3R)-3-methylsulfanylazepan-1-yl]prop-2-en-1-one
CID 154991972
N-butyl-N-[3-(trimethyl-lambda4-sulfanyl)propyl]prop-2-enamide
CID 155069923
N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide
CID 170167916
4-(Prop-2-enoyl)-1lambda,4-thiazepane-1,1-dione
CID 105561229
(E)-1-(7,7-dimethyl-1,4-thiazepan-4-yl)but-2-en-1-one
CID 107300747
1-(7,7-Dimethyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 107453812
1-(1,4-Thiazepan-4-yl)but-2-en-1-one
CID 112728949
1-(5-Methyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 127008188
1-(1-Oxo-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 130719526
1-(7-Methyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 130781049

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-thiazepan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,4-thiazepan-4-yl)prop-2-en-1-one (CID 61419364) is 1-(1,4-thiazepan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,4-thiazepan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,4-thiazepan-4-yl)prop-2-en-1-one is C=CC(=O)N1CCCSCC1.
What is the InChIKey of 1-(1,4-thiazepan-4-yl)prop-2-en-1-one?
The InChIKey is NGNXDCGXLCTBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-2-8(10)9-4-3-6-11-7-5-9/h2H,1,3-7H2.
What are the key properties of 1-(1,4-thiazepan-4-yl)prop-2-en-1-one?
1-(1,4-thiazepan-4-yl)prop-2-en-1-one has a molecular weight of 171.26 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-thiazepan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 61419364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).