6-(3,4-dimethylphenyl)sulfanylhexan-3-amine

C14H23NS — CID 106808280

IUPAC6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1ccc(C)c(C)c1
InChIInChI=1S/C14H23NS/c1-4-13(15)6-5-9-16-14-8-7-11(2)12(3)10-14/h7-8,10,13H,4-6,9,15H2,1-3H3
InChIKeyIPVCIYMDWZGTGY-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.91
Rot. Bonds6

About 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine

6-(3,4-dimethylphenyl)sulfanylhexan-3-amine (PubChem CID 106808280) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
PubChem CID106808280
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC Name6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1ccc(C)c(C)c1
InChIInChI=1S/C14H23NS/c1-4-13(15)6-5-9-16-14-8-7-11(2)12(3)10-14/h7-8,10,13H,4-6,9,15H2,1-3H3
InChIKeyIPVCIYMDWZGTGY-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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Related Compounds

6-naphthalen-2-ylsulfanylhexan-3-amine
CID 106808319
6-(2-methylphenyl)sulfanylhexan-3-amine
CID 106808325
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880
1-naphthalen-2-ylsulfanylpentan-3-amine
CID 153445073
5-(3,4-dimethylphenyl)sulfanylpentanenitrile
CID 60701002
6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
CID 106808220
6-(2,4-difluorophenyl)sulfanylhexan-3-amine
CID 106808157
1,2-dimethyl-4-(2-phenylsulfanylethylsulfanyl)benzene
CID 79326651
2-[2-(3,4-dimethylphenyl)sulfanylethoxy]ethanamine
CID 94684704
5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide
CID 109374811
1,2-dimethyl-4-[2-(2-propan-2-yloxyethoxy)ethylsulfanyl]benzene
CID 142858731
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine?
The IUPAC name of 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine (CID 106808280) is 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine.
What is the SMILES notation for 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine?
The canonical SMILES for 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine is CCC(N)CCCSc1ccc(C)c(C)c1.
What is the InChIKey of 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine?
The InChIKey is IPVCIYMDWZGTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-4-13(15)6-5-9-16-14-8-7-11(2)12(3)10-14/h7-8,10,13H,4-6,9,15H2,1-3H3.
What are the key properties of 6-(3,4-dimethylphenyl)sulfanylhexan-3-amine?
6-(3,4-dimethylphenyl)sulfanylhexan-3-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-(3,4-dimethylphenyl)sulfanylhexan-3-amine is sourced from PubChem (CID 106808280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).