2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol

C14H21NOS — CID 115633440

IUPAC2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)CCSc1ccc(C)cc1
InChIInChI=1S/C14H21NOS/c1-3-8-15(9-11-16)10-12-17-14-6-4-13(2)5-7-14/h3-7,16H,1,8-12H2,2H3
InChIKeyOOVBYXUPSARSAB-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.57
Rot. Bonds8

About 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol

2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol (PubChem CID 115633440) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol
PubChem CID115633440
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)CCSc1ccc(C)cc1
InChIInChI=1S/C14H21NOS/c1-3-8-15(9-11-16)10-12-17-14-6-4-13(2)5-7-14/h3-7,16H,1,8-12H2,2H3
InChIKeyOOVBYXUPSARSAB-UHFFFAOYSA-N
XLogP2.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol?
The IUPAC name of 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol (CID 115633440) is 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol is C=CCN(CCO)CCSc1ccc(C)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol?
The InChIKey is OOVBYXUPSARSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-8-15(9-11-16)10-12-17-14-6-4-13(2)5-7-14/h3-7,16H,1,8-12H2,2H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol?
2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol has a molecular weight of 251.40 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfanylethyl-prop-2-enylamino]ethanol is sourced from PubChem (CID 115633440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).