3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol

C15H25NOS — CID 64805573

IUPAC3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
SMILESCc1ccc(SCC(C)(CO)NC(C)C)cc1C
InChIInChI=1S/C15H25NOS/c1-11(2)16-15(5,9-17)10-18-14-7-6-12(3)13(4)8-14/h6-8,11,16-17H,9-10H2,1-5H3
InChIKeyDXJPGTHFKYOUNQ-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.14
Rot. Bonds6

About 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol

3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64805573) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
PubChem CID64805573
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
SMILESCc1ccc(SCC(C)(CO)NC(C)C)cc1C
InChIInChI=1S/C15H25NOS/c1-11(2)16-15(5,9-17)10-18-14-7-6-12(3)13(4)8-14/h6-8,11,16-17H,9-10H2,1-5H3
InChIKeyDXJPGTHFKYOUNQ-UHFFFAOYSA-N
XLogP3.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 115479467
3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64821726
2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol
CID 64805569
2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
CID 64805318
2-methyl-2-(propan-2-ylamino)-3-pyridin-2-ylsulfanylpropan-1-ol
CID 64807637
4-(4-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64819063
2-methyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropan-1-ol
CID 64806116
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 64808384
3-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 64807073
2-methyl-4-phenylsulfanyl-2-(propan-2-ylamino)pentan-1-ol
CID 64818850
6-(4-fluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807219
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol (CID 64805573) is 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol is Cc1ccc(SCC(C)(CO)NC(C)C)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is DXJPGTHFKYOUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-11(2)16-15(5,9-17)10-18-14-7-6-12(3)13(4)8-14/h6-8,11,16-17H,9-10H2,1-5H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol?
3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 267.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64805573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).