1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine

C12H18ClNS — CID 81160444

IUPAC1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine
SMILESCC(N)Cc1ccc(SC(C)C)c(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-8(2)15-12-5-4-10(6-9(3)14)7-11(12)13/h4-5,7-9H,6,14H2,1-3H3
InChIKeyNAJALOMLBFIOMK-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.73
Rot. Bonds4

About 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine

1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine (PubChem CID 81160444) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine
PubChem CID81160444
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine
SMILESCC(N)Cc1ccc(SC(C)C)c(Cl)c1
InChIInChI=1S/C12H18ClNS/c1-8(2)15-12-5-4-10(6-9(3)14)7-11(12)13/h4-5,7-9H,6,14H2,1-3H3
InChIKeyNAJALOMLBFIOMK-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
CID 81160849
(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
CID 130730966
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-[3-chloro-4-(2-fluorophenyl)sulfanylphenyl]propan-2-amine
CID 81160439
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
1-(4-butan-2-yl-3-chlorophenyl)propan-2-amine
CID 117324650
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
1-[4-[(3-bromo-2-pyridinyl)sulfanyl]-3-chlorophenyl]propan-2-amine
CID 81160448
1-(4-chlorophenyl)propan-2-amine
CID 3127
4-[(3-chloro-4-propan-2-ylsulfanylphenyl)methyl]piperidine
CID 117456610
4-(2-aminopropyl)-2-chloro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 81165921
4-(2-aminopropyl)-2-chloro-N-ethyl-N-propan-2-ylaniline
CID 81165839

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine?
The IUPAC name of 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine (CID 81160444) is 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine?
The canonical SMILES for 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine is CC(N)Cc1ccc(SC(C)C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine?
The InChIKey is NAJALOMLBFIOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-8(2)15-12-5-4-10(6-9(3)14)7-11(12)13/h4-5,7-9H,6,14H2,1-3H3.
What are the key properties of 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine?
1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine has a molecular weight of 243.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-propan-2-ylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 81160444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).