1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane

C10H18ClNS — CID 130616638

IUPAC1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane
SMILESC=C(Cl)CN1CCCCC(SC)C1
InChIInChI=1S/C10H18ClNS/c1-9(11)7-12-6-4-3-5-10(8-12)13-2/h10H,1,3-8H2,2H3
InChIKeyGZBLZKJEKQNTQL-UHFFFAOYSA-N
MW219.78 g/mol
LogP2.96
Rot. Bonds3

About 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane

1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane (PubChem CID 130616638) has the molecular formula C10H18ClNS and a molecular weight of 219.78 g/mol. Its IUPAC name is 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane.

Molecular Properties

Compound Name1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane
PubChem CID130616638
Molecular FormulaC10H18ClNS
Molecular Weight219.78 g/mol
Exact Mass219.08
IUPAC Name1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane
SMILESC=C(Cl)CN1CCCCC(SC)C1
InChIInChI=1S/C10H18ClNS/c1-9(11)7-12-6-4-3-5-10(8-12)13-2/h10H,1,3-8H2,2H3
InChIKeyGZBLZKJEKQNTQL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane?
The IUPAC name of 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane (CID 130616638) is 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane.
What is the SMILES notation for 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane?
The canonical SMILES for 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane is C=C(Cl)CN1CCCCC(SC)C1.
What is the InChIKey of 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane?
The InChIKey is GZBLZKJEKQNTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNS/c1-9(11)7-12-6-4-3-5-10(8-12)13-2/h10H,1,3-8H2,2H3.
What are the key properties of 1-(2-chloroprop-2-enyl)-3-methylsulfanylazepane?
1-(2-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-(2-chloroprop-2-enyl)-3-methylsulfanylazepane is sourced from PubChem (CID 130616638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).