2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine

C13H17NOS — CID 62579755

IUPAC2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Sc1ccccc1OC
InChIInChI=1S/C13H17NOS/c1-4-9-14-10-11(2)16-13-8-6-5-7-12(13)15-3/h1,5-8,11,14H,9-10H2,2-3H3
InChIKeyBACNBFLYGUSDOE-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.40
Rot. Bonds6

About 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine

2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine (PubChem CID 62579755) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine
PubChem CID62579755
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)Sc1ccccc1OC
InChIInChI=1S/C13H17NOS/c1-4-9-14-10-11(2)16-13-8-6-5-7-12(13)15-3/h1,5-8,11,14H,9-10H2,2-3H3
InChIKeyBACNBFLYGUSDOE-UHFFFAOYSA-N
XLogP2.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine (CID 62579755) is 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)Sc1ccccc1OC.
What is the InChIKey of 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine?
The InChIKey is BACNBFLYGUSDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-4-9-14-10-11(2)16-13-8-6-5-7-12(13)15-3/h1,5-8,11,14H,9-10H2,2-3H3.
What are the key properties of 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine?
2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine has a molecular weight of 235.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)sulfanyl-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 62579755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).