1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol

C13H19Cl2NOS — CID 113317896

IUPAC1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NOS/c1-9(2)6-16-7-10(17)8-18-11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3
InChIKeyCKKUQSVCFWSZDR-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.69
Rot. Bonds7

About 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol

1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol (PubChem CID 113317896) has the molecular formula C13H19Cl2NOS and a molecular weight of 308.27 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
PubChem CID113317896
Molecular FormulaC13H19Cl2NOS
Molecular Weight308.27 g/mol
Exact Mass307.06
IUPAC Name1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
SMILESCC(C)CNCC(O)CSc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H19Cl2NOS/c1-9(2)6-16-7-10(17)8-18-11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3
InChIKeyCKKUQSVCFWSZDR-UHFFFAOYSA-N
XLogP3.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol
CID 113317842
1-[(5-chloro-2-pyridinyl)sulfanyl]-3-(2-methylpropylamino)propan-2-ol
CID 113317893
4-(3,4-dichlorophenyl)sulfanyl-3-hydroxybutanoic acid
CID 82776686
1-(2-methylpropylamino)-3-(1-methylpyrazol-4-yl)sulfanylpropan-2-ol
CID 115476348
4-(3,4-dichlorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 64665023
1-(2,4-dichlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635350
1,2-dichloro-4-[(3,4-dichlorophenyl)sulfanylmethylsulfanyl]benzene
CID 517877
1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317875
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
N-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114064938
2-[(3,4-dichlorophenyl)sulfanylmethyl]-N-propan-2-ylprop-2-en-1-amine
CID 103068640
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol (CID 113317896) is 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol is CC(C)CNCC(O)CSc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol?
The InChIKey is CKKUQSVCFWSZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NOS/c1-9(2)6-16-7-10(17)8-18-11-3-4-12(14)13(15)5-11/h3-5,9-10,16-17H,6-8H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol?
1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol has a molecular weight of 308.27 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)sulfanyl-3-(2-methylpropylamino)propan-2-ol is sourced from PubChem (CID 113317896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).