(2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine

C10H13Cl2NS — CID 13062526

IUPAC(2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine
SMILESCN[C@@H](C)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H13Cl2NS/c1-7(13-2)6-14-8-3-4-9(11)10(12)5-8/h3-5,7,13H,6H2,1-2H3/t7-/m0/s1
InChIKeyIIGQFLOSMXVCNI-ZETCQYMHSA-N
MW250.19 g/mol
LogP3.69
Rot. Bonds4

About (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine

(2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine (PubChem CID 13062526) has the molecular formula C10H13Cl2NS and a molecular weight of 250.19 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine
PubChem CID13062526
Molecular FormulaC10H13Cl2NS
Molecular Weight250.19 g/mol
Exact Mass249.01
IUPAC Name(2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine
SMILESCN[C@@H](C)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H13Cl2NS/c1-7(13-2)6-14-8-3-4-9(11)10(12)5-8/h3-5,7,13H,6H2,1-2H3/t7-/m0/s1
InChIKeyIIGQFLOSMXVCNI-ZETCQYMHSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine?
The IUPAC name of (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine (CID 13062526) is (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine.
What is the SMILES notation for (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine?
The canonical SMILES for (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine is CN[C@@H](C)CSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine?
The InChIKey is IIGQFLOSMXVCNI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13Cl2NS/c1-7(13-2)6-14-8-3-4-9(11)10(12)5-8/h3-5,7,13H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine?
(2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine has a molecular weight of 250.19 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dichlorophenyl)sulfanyl-N-methylpropan-2-amine is sourced from PubChem (CID 13062526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).