(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine

C13H20ClNS — CID 107750903

IUPAC(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
SMILESCC(C)CCSc1ccc([C@H](C)N)cc1Cl
InChIInChI=1S/C13H20ClNS/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8-10H,6-7,15H2,1-3H3/t10-/m0/s1
InChIKeyPLSHTUHLUNXJLF-JTQLQIEISA-N
MW257.83 g/mol
LogP4.50
Rot. Bonds5

About (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine

(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine (PubChem CID 107750903) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
PubChem CID107750903
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine
SMILESCC(C)CCSc1ccc([C@H](C)N)cc1Cl
InChIInChI=1S/C13H20ClNS/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8-10H,6-7,15H2,1-3H3/t10-/m0/s1
InChIKeyPLSHTUHLUNXJLF-JTQLQIEISA-N
XLogP4.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
CID 107762259
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
3-chloro-4-(4-methylpentylsulfanyl)aniline
CID 83159114
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
1-[5-bromo-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750896
1-[2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107750875
3-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 54956414
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
CID 55130165
methyl 2-[1-[[4-[(1R)-1-aminoethyl]-2-chlorophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777510
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine (CID 107750903) is (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine is CC(C)CCSc1ccc([C@H](C)N)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine?
The InChIKey is PLSHTUHLUNXJLF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClNS/c1-9(2)6-7-16-13-5-4-11(10(3)15)8-12(13)14/h4-5,8-10H,6-7,15H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine?
(1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine has a molecular weight of 257.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 107750903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).