2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine

C12H18ClNS — CID 105424576

IUPAC2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine
SMILESCNCC(C)(C)c1ccc(SC)c(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-12(2,8-14-3)9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3
InChIKeyZXUZSHBPLYVCID-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.56
Rot. Bonds4

About 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine

2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine (PubChem CID 105424576) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine
PubChem CID105424576
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine
SMILESCNCC(C)(C)c1ccc(SC)c(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-12(2,8-14-3)9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3
InChIKeyZXUZSHBPLYVCID-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine (CID 105424576) is 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine is CNCC(C)(C)c1ccc(SC)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine?
The InChIKey is ZXUZSHBPLYVCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-12(2,8-14-3)9-5-6-11(15-4)10(13)7-9/h5-7,14H,8H2,1-4H3.
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine?
2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 105424576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).