5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine

C13H20ClNS — CID 65255758

IUPAC5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine
SMILESCC(C)(CN)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNS/c1-13(2,10-15)8-3-9-16-12-6-4-11(14)5-7-12/h4-7H,3,8-10,15H2,1-2H3
InChIKeyHCACXKIXTBXQMK-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.20
Rot. Bonds6

About 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine

5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine (PubChem CID 65255758) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine
PubChem CID65255758
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine
SMILESCC(C)(CN)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNS/c1-13(2,10-15)8-3-9-16-12-6-4-11(14)5-7-12/h4-7H,3,8-10,15H2,1-2H3
InChIKeyHCACXKIXTBXQMK-UHFFFAOYSA-N
XLogP4.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine (CID 65255758) is 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine is CC(C)(CN)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine?
The InChIKey is HCACXKIXTBXQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-13(2,10-15)8-3-9-16-12-6-4-11(14)5-7-12/h4-7H,3,8-10,15H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine?
5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine has a molecular weight of 257.83 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 65255758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).