1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine

C12H14ClNS — CID 66146631

IUPAC1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine
SMILESCC#CCC(N)CSc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNS/c1-2-3-6-11(14)9-15-12-7-4-5-10(13)8-12/h4-5,7-8,11H,6,9,14H2,1H3
InChIKeyYBVDKEPKHQGZRQ-UHFFFAOYSA-N
MW239.77 g/mol
LogP3.17
Rot. Bonds4

About 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine

1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine (PubChem CID 66146631) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine
PubChem CID66146631
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine
SMILESCC#CCC(N)CSc1cccc(Cl)c1
InChIInChI=1S/C12H14ClNS/c1-2-3-6-11(14)9-15-12-7-4-5-10(13)8-12/h4-5,7-8,11H,6,9,14H2,1H3
InChIKeyYBVDKEPKHQGZRQ-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
1-(3-chlorophenyl)sulfanyl-4,6-dimethylheptan-2-amine
CID 114200949
1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66142011
1-(3-chlorophenyl)sulfanylhex-5-yn-2-amine
CID 66148918
1-(3-chlorophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66146632
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)sulfanylpropan-2-amine
CID 66145992
1-(3-chlorophenyl)sulfanyl-5-methylsulfonylpentan-2-amine
CID 66146207
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
2-(3-chlorophenyl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanamine
CID 66147252
1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine
CID 107896590
1-(3-chlorophenyl)sulfanylbutan-2-ylhydrazine
CID 105237904
1-(3-chlorophenyl)sulfanyl-3-(1,3-diethylpyrazol-5-yl)propan-2-amine
CID 66147462

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine (CID 66146631) is 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine is CC#CCC(N)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine?
The InChIKey is YBVDKEPKHQGZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-2-3-6-11(14)9-15-12-7-4-5-10(13)8-12/h4-5,7-8,11H,6,9,14H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine?
1-(3-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-(3-chlorophenyl)sulfanylhex-4-yn-2-amine is sourced from PubChem (CID 66146631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).