1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine

C14H20ClNS — CID 114475112

IUPAC1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine
SMILESC=C(C)CCC(CSc1ccc(Cl)cc1)NC
InChIInChI=1S/C14H20ClNS/c1-11(2)4-7-13(16-3)10-17-14-8-5-12(15)6-9-14/h5-6,8-9,13,16H,1,4,7,10H2,2-3H3
InChIKeyBFKOQVYMLWBZBH-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.38
Rot. Bonds7

About 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine

1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine (PubChem CID 114475112) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine
PubChem CID114475112
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine
SMILESC=C(C)CCC(CSc1ccc(Cl)cc1)NC
InChIInChI=1S/C14H20ClNS/c1-11(2)4-7-13(16-3)10-17-14-8-5-12(15)6-9-14/h5-6,8-9,13,16H,1,4,7,10H2,2-3H3
InChIKeyBFKOQVYMLWBZBH-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine (CID 114475112) is 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine is C=C(C)CCC(CSc1ccc(Cl)cc1)NC.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine?
The InChIKey is BFKOQVYMLWBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-11(2)4-7-13(16-3)10-17-14-8-5-12(15)6-9-14/h5-6,8-9,13,16H,1,4,7,10H2,2-3H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine?
1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine has a molecular weight of 269.84 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-N,5-dimethylhex-5-en-2-amine is sourced from PubChem (CID 114475112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).