2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol

C13H20ClNOS — CID 55238114

IUPAC2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
SMILESCC(C)CNCc1c(Cl)cccc1SCCO
InChIInChI=1S/C13H20ClNOS/c1-10(2)8-15-9-11-12(14)4-3-5-13(11)17-7-6-16/h3-5,10,15-16H,6-9H2,1-2H3
InChIKeyQNWYZWIDCUMDMK-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.17
Rot. Bonds7

About 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol

2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol (PubChem CID 55238114) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
PubChem CID55238114
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
SMILESCC(C)CNCc1c(Cl)cccc1SCCO
InChIInChI=1S/C13H20ClNOS/c1-10(2)8-15-9-11-12(14)4-3-5-13(11)17-7-6-16/h3-5,10,15-16H,6-9H2,1-2H3
InChIKeyQNWYZWIDCUMDMK-UHFFFAOYSA-N
XLogP3.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol 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-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol?
The IUPAC name of 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol (CID 55238114) is 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol.
What is the SMILES notation for 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol?
The canonical SMILES for 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol is CC(C)CNCc1c(Cl)cccc1SCCO.
What is the InChIKey of 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol?
The InChIKey is QNWYZWIDCUMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-10(2)8-15-9-11-12(14)4-3-5-13(11)17-7-6-16/h3-5,10,15-16H,6-9H2,1-2H3.
What are the key properties of 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol?
2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol has a molecular weight of 273.83 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol is sourced from PubChem (CID 55238114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).