1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine

C12H18ClNS — CID 106864070

IUPAC1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCc1ccc(CSCC(C)(C)N)c(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-9-4-5-10(11(13)6-9)7-15-8-12(2,3)14/h4-6H,7-8,14H2,1-3H3
InChIKeyPFMSLXXQCKOAET-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.62
Rot. Bonds4

About 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine

1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine (PubChem CID 106864070) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
PubChem CID106864070
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCc1ccc(CSCC(C)(C)N)c(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-9-4-5-10(11(13)6-9)7-15-8-12(2,3)14/h4-6H,7-8,14H2,1-3H3
InChIKeyPFMSLXXQCKOAET-UHFFFAOYSA-N
XLogP3.62
TPSA26.02 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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66229738
1-[(2,5-dimethylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66223800
1-[(4-chloro-2-fluorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 114849741
3-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropanoic acid
CID 106861575
3-[(2-chloro-4-methylphenyl)methylsulfanylmethyl]azetidine
CID 106864072
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
(2-chloro-4-methylphenyl)methylhydrazine
CID 106860884
1-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66230677
2-[(2-chloro-4-methylphenyl)methylsulfanyl]propan-1-ol
CID 106865510
1-[(3,6-dichloro-2-pyridinyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66223577
2-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 106864097
2-(2-chloro-4-methylphenyl)propan-2-amine
CID 83696800

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine (CID 106864070) is 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine is Cc1ccc(CSCC(C)(C)N)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The InChIKey is PFMSLXXQCKOAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-9-4-5-10(11(13)6-9)7-15-8-12(2,3)14/h4-6H,7-8,14H2,1-3H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine has a molecular weight of 243.80 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methylsulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 106864070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).