1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane

C10H18ClNS — CID 131234500

IUPAC1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane
SMILESCSC1CCCCN(C/C=C/Cl)C1
InChIInChI=1S/C10H18ClNS/c1-13-10-5-2-3-7-12(9-10)8-4-6-11/h4,6,10H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyWIGVXVPULPGOKL-GQCTYLIASA-N
MW219.78 g/mol
LogP2.96
Rot. Bonds3

About 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane

1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane (PubChem CID 131234500) has the molecular formula C10H18ClNS and a molecular weight of 219.78 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane
PubChem CID131234500
Molecular FormulaC10H18ClNS
Molecular Weight219.78 g/mol
Exact Mass219.08
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane
SMILESCSC1CCCCN(C/C=C/Cl)C1
InChIInChI=1S/C10H18ClNS/c1-13-10-5-2-3-7-12(9-10)8-4-6-11/h4,6,10H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyWIGVXVPULPGOKL-GQCTYLIASA-N
XLogP2.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.78
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(E)-4-chlorobut-2-enyl]-1,4-thiazepane
CID 64682115
4-(4-Chlorobut-2-enyl)-1,4-thiazepane
CID 77051630
4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane
CID 107458334
1-(2-Chloroprop-2-enyl)-3-methylsulfanylazepane
CID 130616638
4-[(E)-3-chloroprop-2-enyl]-6-methyl-1,4-thiazepane
CID 131244706
4-[(E)-3-chloroprop-2-enyl]-7-methyl-1,4-thiazepane
CID 131245452
4-[(E)-3-chloroprop-2-enyl]-1,4-thiazepane
CID 131247978

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane (CID 131234500) is 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane is CSC1CCCCN(C/C=C/Cl)C1.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane?
The InChIKey is WIGVXVPULPGOKL-GQCTYLIASA-N. The full InChI is InChI=1S/C10H18ClNS/c1-13-10-5-2-3-7-12(9-10)8-4-6-11/h4,6,10H,2-3,5,7-9H2,1H3/b6-4+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane?
1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane has a molecular weight of 219.78 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-3-methylsulfanylazepane is sourced from PubChem (CID 131234500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).