(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine

C12H19NS — CID 44593078

IUPAC(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
SMILESCc1cccc(C)c1SC[C@@H](C)CN
InChIInChI=1S/C12H19NS/c1-9(7-13)8-14-12-10(2)5-4-6-11(12)3/h4-6,9H,7-8,13H2,1-3H3/t9-/m0/s1
InChIKeyDKPRBIUBNMXBKY-VIFPVBQESA-N
MW209.36 g/mol
LogP2.99
Rot. Bonds4

About (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine

(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine (PubChem CID 44593078) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
PubChem CID44593078
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
SMILESCc1cccc(C)c1SC[C@@H](C)CN
InChIInChI=1S/C12H19NS/c1-9(7-13)8-14-12-10(2)5-4-6-11(12)3/h4-6,9H,7-8,13H2,1-3H3/t9-/m0/s1
InChIKeyDKPRBIUBNMXBKY-VIFPVBQESA-N
XLogP2.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Benzylsulfanyl)ethan-1-amine
CID 31198
2-Methyl-2-(benzylthio)propylamine
CID 423583
beta-(Benzylthio)ethylamine hydrochloride
CID 31197
2-((2-Phenylethyl)thio)ethanamine
CID 305435
2-(Benzylthio)ethanamine hydrochloride
CID 13166188
(1R)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine
CID 44593075
(1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine
CID 44593076
(2R)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine
CID 44593077
2-(Benzylthio)-2-methylpropylamine hydrochloride
CID 14613827
2-Propylamine, 1-benzylthio-, hydrochloride
CID 205610
1-[(2-Aminoethyl)sulfanyl]-4-methylbenzene hydrochloride
CID 12405090
2-(Benzylsulfanyl)propan-1-amine
CID 14613836

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine?
The IUPAC name of (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine (CID 44593078) is (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine.
What is the SMILES notation for (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine?
The canonical SMILES for (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine is Cc1cccc(C)c1SC[C@@H](C)CN.
What is the InChIKey of (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine?
The InChIKey is DKPRBIUBNMXBKY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NS/c1-9(7-13)8-14-12-10(2)5-4-6-11(12)3/h4-6,9H,7-8,13H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine?
(2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine has a molecular weight of 209.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,6-dimethylphenyl)sulfanyl-2-methylpropan-1-amine is sourced from PubChem (CID 44593078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).