2-amino-2-(3,4-dimethylphenyl)sulfanylethanol

C10H15NOS — CID 117034622

IUPAC2-amino-2-(3,4-dimethylphenyl)sulfanylethanol
SMILESCc1ccc(SC(N)CO)cc1C
InChIInChI=1S/C10H15NOS/c1-7-3-4-9(5-8(7)2)13-10(11)6-12/h3-5,10,12H,6,11H2,1-2H3
InChIKeyMOWQYLHBWORLAV-UHFFFAOYSA-N
MW197.30 g/mol
LogP1.67
Rot. Bonds3

About 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol

2-amino-2-(3,4-dimethylphenyl)sulfanylethanol (PubChem CID 117034622) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol.

Molecular Properties

Compound Name2-amino-2-(3,4-dimethylphenyl)sulfanylethanol
PubChem CID117034622
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name2-amino-2-(3,4-dimethylphenyl)sulfanylethanol
SMILESCc1ccc(SC(N)CO)cc1C
InChIInChI=1S/C10H15NOS/c1-7-3-4-9(5-8(7)2)13-10(11)6-12/h3-5,10,12H,6,11H2,1-2H3
InChIKeyMOWQYLHBWORLAV-UHFFFAOYSA-N
XLogP1.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(3,4-dimethylphenyl)sulfanyl-4,4-dimethylpentan-1-ol
CID 114370194
2-amino-2-(2,4-dimethylphenyl)sulfanylethanol
CID 117034623
2-amino-2-(3-chlorophenyl)sulfanylethanol
CID 117034655
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
4-[1-(3,4-dimethylphenyl)sulfanylethyl]aniline
CID 61261294
1-(3,4-dimethylphenyl)sulfanyl-1-(3-methylphenyl)butan-2-amine
CID 63539409
2-(3,4-dimethylphenyl)sulfanyl-2-(4-fluorophenyl)ethanamine
CID 55014937
2-(3,4-dimethylphenyl)sulfanyl-N-methylpentan-3-amine
CID 64650723
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097
(3,4-dimethylphenyl) thiohypochlorite
CID 117036068
3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64805573
6-(3,4-dimethylphenyl)sulfanylhexan-3-amine
CID 106808280

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol?
The IUPAC name of 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol (CID 117034622) is 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol.
What is the SMILES notation for 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol?
The canonical SMILES for 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol is Cc1ccc(SC(N)CO)cc1C.
What is the InChIKey of 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol?
The InChIKey is MOWQYLHBWORLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-7-3-4-9(5-8(7)2)13-10(11)6-12/h3-5,10,12H,6,11H2,1-2H3.
What are the key properties of 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol?
2-amino-2-(3,4-dimethylphenyl)sulfanylethanol has a molecular weight of 197.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,4-dimethylphenyl)sulfanylethanol is sourced from PubChem (CID 117034622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).