1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one

C14H25NOS4 — CID 138393163

IUPAC1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCCSCCCSCCSCC1
InChIInChI=1S/C14H25NOS4/c1-2-14(16)15-4-8-19-12-10-17-6-3-7-18-11-13-20-9-5-15/h2H,1,3-13H2
InChIKeyNHMLHFUFBPXUGA-UHFFFAOYSA-N
MW351.63 g/mol
LogP3.34
Rot. Bonds1

About 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one

1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one (PubChem CID 138393163) has the molecular formula C14H25NOS4 and a molecular weight of 351.63 g/mol. Its IUPAC name is 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one
PubChem CID138393163
Molecular FormulaC14H25NOS4
Molecular Weight351.63 g/mol
Exact Mass351.08
IUPAC Name1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCSCCSCCCSCCSCC1
InChIInChI=1S/C14H25NOS4/c1-2-14(16)15-4-8-19-12-10-17-6-3-7-18-11-13-20-9-5-15/h2H,1,3-13H2
InChIKeyNHMLHFUFBPXUGA-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-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-methyl-N-propyl-2-(ethylsulfanyl)acrylamide
CID 85969621
2,2-bis(ethylsulfanyl)-N,N-bis(prop-2-enyl)acetamide
CID 23043350
N-methyl-N-[2-[2-[methyl(prop-2-enoyl)amino]ethylsulfanyl]ethyl]prop-2-enamide
CID 23396071
N,N-bis(butylsulfanylmethyl)prop-2-enamide
CID 57094170
1-(1,4-Thiazepan-4-yl)prop-2-en-1-one
CID 61419364
S-[2-[acetyl(methyl)amino]ethyl] prop-2-enethioate
CID 140009465
N-butyl-N-[3-(trimethyl-lambda4-sulfanyl)propyl]prop-2-enamide
CID 155069923
N-methyl-N-prop-2-enyl-3-(3-propylsulfanylpropylsulfanyl)propanamide
CID 167159778
N-ethyl-N-(3-methylsulfanylpropyl)prop-2-enamide
CID 170167916
N,N-bis(prop-2-enyl)-2-prop-2-enylsulfanylacetamide
CID 84330563
N,N-bis(2-ethylsulfanylethyl)prop-2-enamide
CID 101965215
N,N-bis[2-(2-ethylsulfanylethylsulfanyl)ethyl]prop-2-enamide
CID 102408329

Frequently Asked Questions

What is the IUPAC name of 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one (CID 138393163) is 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one is C=CC(=O)N1CCSCCSCCCSCCSCC1.
What is the InChIKey of 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one?
The InChIKey is NHMLHFUFBPXUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS4/c1-2-14(16)15-4-8-19-12-10-17-6-3-7-18-11-13-20-9-5-15/h2H,1,3-13H2.
What are the key properties of 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one?
1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one has a molecular weight of 351.63 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,10,13-tetrathia-7-azacyclohexadec-7-yl)prop-2-en-1-one is sourced from PubChem (CID 138393163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).