6-(2-methylphenyl)sulfanylhexan-3-amine

C13H21NS — CID 106808325

IUPAC6-(2-methylphenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1ccccc1C
InChIInChI=1S/C13H21NS/c1-3-12(14)8-6-10-15-13-9-5-4-7-11(13)2/h4-5,7,9,12H,3,6,8,10,14H2,1-2H3
InChIKeySGEYIGZMPVKODQ-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.60
Rot. Bonds6

About 6-(2-methylphenyl)sulfanylhexan-3-amine

6-(2-methylphenyl)sulfanylhexan-3-amine (PubChem CID 106808325) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is 6-(2-methylphenyl)sulfanylhexan-3-amine.

Molecular Properties

Compound Name6-(2-methylphenyl)sulfanylhexan-3-amine
PubChem CID106808325
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC Name6-(2-methylphenyl)sulfanylhexan-3-amine
SMILESCCC(N)CCCSc1ccccc1C
InChIInChI=1S/C13H21NS/c1-3-12(14)8-6-10-15-13-9-5-4-7-11(13)2/h4-5,7,9,12H,3,6,8,10,14H2,1-2H3
InChIKeySGEYIGZMPVKODQ-UHFFFAOYSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.60
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

5-(2-methylphenyl)sulfanylpentan-2-amine
CID 64649281
6-(2-bromophenyl)sulfanylhexan-3-amine
CID 106808159
1-methyl-2-undecylsulfanylbenzene
CID 173415196
6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
CID 106808392
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280
6-naphthalen-2-ylsulfanylhexan-3-amine
CID 106808319
1-(3-bromopropylsulfanyl)-2-methylbenzene
CID 60891790
6-(2,4-difluorophenyl)sulfanylhexan-3-amine
CID 106808157
6-(2,5-dichlorophenyl)sulfanylhexan-3-amine
CID 106808220
7,7-diphenylheptan-3-amine
CID 21426298
1-(2-methylphenyl)sulfanyl-5-methylsulfonylpentan-2-amine
CID 66099255
1-methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylphenyl)sulfanylhexan-3-amine?
The IUPAC name of 6-(2-methylphenyl)sulfanylhexan-3-amine (CID 106808325) is 6-(2-methylphenyl)sulfanylhexan-3-amine.
What is the SMILES notation for 6-(2-methylphenyl)sulfanylhexan-3-amine?
The canonical SMILES for 6-(2-methylphenyl)sulfanylhexan-3-amine is CCC(N)CCCSc1ccccc1C.
What is the InChIKey of 6-(2-methylphenyl)sulfanylhexan-3-amine?
The InChIKey is SGEYIGZMPVKODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-3-12(14)8-6-10-15-13-9-5-4-7-11(13)2/h4-5,7,9,12H,3,6,8,10,14H2,1-2H3.
What are the key properties of 6-(2-methylphenyl)sulfanylhexan-3-amine?
6-(2-methylphenyl)sulfanylhexan-3-amine has a molecular weight of 223.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylphenyl)sulfanylhexan-3-amine is sourced from PubChem (CID 106808325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).