1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine

C12H14ClNS — CID 66142011

IUPAC1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine
SMILESCC#CCC(N)CSc1ccccc1Cl
InChIInChI=1S/C12H14ClNS/c1-2-3-6-10(14)9-15-12-8-5-4-7-11(12)13/h4-5,7-8,10H,6,9,14H2,1H3
InChIKeySTUMGGBNHHPQNM-UHFFFAOYSA-N
MW239.77 g/mol
LogP3.17
Rot. Bonds4

About 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine

1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine (PubChem CID 66142011) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine
PubChem CID66142011
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine
SMILESCC#CCC(N)CSc1ccccc1Cl
InChIInChI=1S/C12H14ClNS/c1-2-3-6-10(14)9-15-12-8-5-4-7-11(12)13/h4-5,7-8,10H,6,9,14H2,1H3
InChIKeySTUMGGBNHHPQNM-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylsulfanylhex-4-yn-2-amine
CID 65141839
(2S)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 104932240
1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66146631
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-amine
CID 66139564
1-(2-chlorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-amine
CID 103035782
1-(2-chlorophenyl)sulfanyl-3-methylbut-3-en-2-amine
CID 79178847
1-(2-fluorophenyl)sulfanylhept-5-yn-2-amine
CID 104806211
1-(4-chloro-3-fluorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-amine
CID 107884862
2-(2-chlorophenyl)sulfanyl-1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 82822306
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanamine
CID 64619722
[1-(2-chlorophenyl)sulfanyl-3-methylbutan-2-yl]hydrazine
CID 105237636
1-(2-chlorophenyl)sulfanyl-3-methylpentan-2-ol
CID 66152395

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine?
The IUPAC name of 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine (CID 66142011) is 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine.
What is the SMILES notation for 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine?
The canonical SMILES for 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine is CC#CCC(N)CSc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine?
The InChIKey is STUMGGBNHHPQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-2-3-6-10(14)9-15-12-8-5-4-7-11(12)13/h4-5,7-8,10H,6,9,14H2,1H3.
What are the key properties of 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine?
1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine has a molecular weight of 239.77 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine is sourced from PubChem (CID 66142011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).