6-(2,4-dimethylphenyl)sulfanylhexan-2-amine

C14H23NS — CID 64620510

IUPAC6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
SMILESCc1ccc(SCCCCC(C)N)c(C)c1
InChIInChI=1S/C14H23NS/c1-11-7-8-14(12(2)10-11)16-9-5-4-6-13(3)15/h7-8,10,13H,4-6,9,15H2,1-3H3
InChIKeyJVDSBTHUFGPRLO-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.91
Rot. Bonds6

About 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine

6-(2,4-dimethylphenyl)sulfanylhexan-2-amine (PubChem CID 64620510) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
PubChem CID64620510
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name6-(2,4-dimethylphenyl)sulfanylhexan-2-amine
SMILESCc1ccc(SCCCCC(C)N)c(C)c1
InChIInChI=1S/C14H23NS/c1-11-7-8-14(12(2)10-11)16-9-5-4-6-13(3)15/h7-8,10,13H,4-6,9,15H2,1-3H3
InChIKeyJVDSBTHUFGPRLO-UHFFFAOYSA-N
XLogP3.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.91
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 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine?
The IUPAC name of 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine (CID 64620510) is 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine.
What is the SMILES notation for 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine?
The canonical SMILES for 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine is Cc1ccc(SCCCCC(C)N)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine?
The InChIKey is JVDSBTHUFGPRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-11-7-8-14(12(2)10-11)16-9-5-4-6-13(3)15/h7-8,10,13H,4-6,9,15H2,1-3H3.
What are the key properties of 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine?
6-(2,4-dimethylphenyl)sulfanylhexan-2-amine has a molecular weight of 237.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)sulfanylhexan-2-amine is sourced from PubChem (CID 64620510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).