1-phenylsulfanylhex-4-yn-2-amine

C12H15NS — CID 65141839

IUPAC1-phenylsulfanylhex-4-yn-2-amine
SMILESCC#CCC(N)CSc1ccccc1
InChIInChI=1S/C12H15NS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h4-6,8-9,11H,7,10,13H2,1H3
InChIKeyQEVGXYMFVILBMO-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.52
Rot. Bonds4

About 1-phenylsulfanylhex-4-yn-2-amine

1-phenylsulfanylhex-4-yn-2-amine (PubChem CID 65141839) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 1-phenylsulfanylhex-4-yn-2-amine.

Molecular Properties

Compound Name1-phenylsulfanylhex-4-yn-2-amine
PubChem CID65141839
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name1-phenylsulfanylhex-4-yn-2-amine
SMILESCC#CCC(N)CSc1ccccc1
InChIInChI=1S/C12H15NS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h4-6,8-9,11H,7,10,13H2,1H3
InChIKeyQEVGXYMFVILBMO-UHFFFAOYSA-N
XLogP2.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.52
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

6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine
CID 114190278
1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66146631
1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66142011
1-phenylsulfanylbutan-2-amine
CID 24973194
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
CID 66723752
(3R)-1-N,1-N-dimethyl-4-phenylsulfanylbutane-1,3-diamine
CID 58080194
1-ethoxy-3-phenylsulfanylpropan-2-amine
CID 79573957
1-N,1-N-diethyl-4-phenylsulfanylbutane-1,3-diamine
CID 77220691
(3R)-3-amino-1,4-bis(phenylsulfanyl)butan-2-ol
CID 54276659
1-phenylsulfanyl-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 65142021
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833

Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylhex-4-yn-2-amine?
The IUPAC name of 1-phenylsulfanylhex-4-yn-2-amine (CID 65141839) is 1-phenylsulfanylhex-4-yn-2-amine.
What is the SMILES notation for 1-phenylsulfanylhex-4-yn-2-amine?
The canonical SMILES for 1-phenylsulfanylhex-4-yn-2-amine is CC#CCC(N)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanylhex-4-yn-2-amine?
The InChIKey is QEVGXYMFVILBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-2-3-7-11(13)10-14-12-8-5-4-6-9-12/h4-6,8-9,11H,7,10,13H2,1H3.
What are the key properties of 1-phenylsulfanylhex-4-yn-2-amine?
1-phenylsulfanylhex-4-yn-2-amine has a molecular weight of 205.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylhex-4-yn-2-amine is sourced from PubChem (CID 65141839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).