1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine

C14H19NS — CID 44613580

IUPAC1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine
SMILESC#CCNC(CC)Cc1ccc(SC)cc1
InChIInChI=1S/C14H19NS/c1-4-10-15-13(5-2)11-12-6-8-14(16-3)9-7-12/h1,6-9,13,15H,5,10-11H2,2-3H3
InChIKeyLQQBIFPYEKWTOI-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.95
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine

1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine (PubChem CID 44613580) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine
PubChem CID44613580
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine
SMILESC#CCNC(CC)Cc1ccc(SC)cc1
InChIInChI=1S/C14H19NS/c1-4-10-15-13(5-2)11-12-6-8-14(16-3)9-7-12/h1,6-9,13,15H,5,10-11H2,2-3H3
InChIKeyLQQBIFPYEKWTOI-UHFFFAOYSA-N
XLogP2.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine (CID 44613580) is 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine is C#CCNC(CC)Cc1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine?
The InChIKey is LQQBIFPYEKWTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS/c1-4-10-15-13(5-2)11-12-6-8-14(16-3)9-7-12/h1,6-9,13,15H,5,10-11H2,2-3H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine?
1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine has a molecular weight of 233.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-N-prop-2-ynylbutan-2-amine is sourced from PubChem (CID 44613580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).