6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine

C15H21NS — CID 114190278

IUPAC6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine
SMILESCC(C)(C)C#CCC(N)CSc1ccccc1
InChIInChI=1S/C15H21NS/c1-15(2,3)11-7-8-13(16)12-17-14-9-5-4-6-10-14/h4-6,9-10,13H,8,12,16H2,1-3H3
InChIKeyLXEQWPXZTFUNNI-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.55
Rot. Bonds4

About 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine

6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine (PubChem CID 114190278) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine.

Molecular Properties

Compound Name6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine
PubChem CID114190278
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine
SMILESCC(C)(C)C#CCC(N)CSc1ccccc1
InChIInChI=1S/C15H21NS/c1-15(2,3)11-7-8-13(16)12-17-14-9-5-4-6-10-14/h4-6,9-10,13H,8,12,16H2,1-3H3
InChIKeyLXEQWPXZTFUNNI-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.55
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-phenylsulfanylbutan-2-amine
CID 24973194
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
1-(3-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66146631
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
1-(2-fluorophenyl)sulfanyl-6,6-dimethylhept-4-yn-2-ol
CID 114190169
1-phenylsulfanyl-3-(2,4,6-trimethylphenyl)propan-2-amine
CID 65142021
1-(2-chlorophenyl)sulfanylhex-4-yn-2-amine
CID 66142011
5-phenyl-1-phenylsulfanylpentan-2-amine
CID 65141833

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine?
The IUPAC name of 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine (CID 114190278) is 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine.
What is the SMILES notation for 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine?
The canonical SMILES for 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine is CC(C)(C)C#CCC(N)CSc1ccccc1.
What is the InChIKey of 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine?
The InChIKey is LXEQWPXZTFUNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-15(2,3)11-7-8-13(16)12-17-14-9-5-4-6-10-14/h4-6,9-10,13H,8,12,16H2,1-3H3.
What are the key properties of 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine?
6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine has a molecular weight of 247.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-phenylsulfanylhept-4-yn-2-amine is sourced from PubChem (CID 114190278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).