2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol

C15H23NOS — CID 64805977

IUPAC2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
SMILESCc1ccc(SCCC(CO)NC2CC2)cc1C
InChIInChI=1S/C15H23NOS/c1-11-3-6-15(9-12(11)2)18-8-7-14(10-17)16-13-4-5-13/h3,6,9,13-14,16-17H,4-5,7-8,10H2,1-2H3
InChIKeyPBIDRVYLTWUTDT-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.90
Rot. Bonds7

About 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol

2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol (PubChem CID 64805977) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
PubChem CID64805977
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
SMILESCc1ccc(SCCC(CO)NC2CC2)cc1C
InChIInChI=1S/C15H23NOS/c1-11-3-6-15(9-12(11)2)18-8-7-14(10-17)16-13-4-5-13/h3,6,9,13-14,16-17H,4-5,7-8,10H2,1-2H3
InChIKeyPBIDRVYLTWUTDT-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol (CID 64805977) is 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol is Cc1ccc(SCCC(CO)NC2CC2)cc1C.
What is the InChIKey of 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol?
The InChIKey is PBIDRVYLTWUTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11-3-6-15(9-12(11)2)18-8-7-14(10-17)16-13-4-5-13/h3,6,9,13-14,16-17H,4-5,7-8,10H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol?
2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol has a molecular weight of 265.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol is sourced from PubChem (CID 64805977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).