2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol

C15H23NOS — CID 79947872

IUPAC2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol
SMILESCC1(C)CCSCC1NC(CO)c1ccccc1
InChIInChI=1S/C15H23NOS/c1-15(2)8-9-18-11-14(15)16-13(10-17)12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3
InChIKeyNHZOMLBEOFAJRH-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.84
Rot. Bonds4

About 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol

2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol (PubChem CID 79947872) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol.

Molecular Properties

Compound Name2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol
PubChem CID79947872
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol
SMILESCC1(C)CCSCC1NC(CO)c1ccccc1
InChIInChI=1S/C15H23NOS/c1-15(2)8-9-18-11-14(15)16-13(10-17)12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3
InChIKeyNHZOMLBEOFAJRH-UHFFFAOYSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4,4-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
CID 79948114
(2S)-2-[(2,2-dimethylcyclohexyl)amino]-2-phenylethanol
CID 107862211
2-[(3,3-dimethylpiperidin-4-yl)amino]-2-phenylethanol
CID 114235448
2-[(2,2-dimethyl-1,3-dihydroinden-1-yl)amino]-2-phenylethanol
CID 82797031
4,4-dimethyl-N-[1-(4-methylphenyl)ethyl]thian-3-amine
CID 79948866
N-[1-(2-bromophenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79951727
(2R)-2-[[(7S)-5-azaspiro[2.4]hept-4-en-7-yl]amino]-2-phenylethanol
CID 141318119
(2S)-2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]-2-phenylethanol
CID 103921397
2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]-2-phenylethanol
CID 64863865
4,4-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)thian-3-amine
CID 79948426
(2S)-2-(cyclopropylamino)-2-phenylethanol
CID 93471499
N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine
CID 79948608

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol?
The IUPAC name of 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol (CID 79947872) is 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol.
What is the SMILES notation for 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol?
The canonical SMILES for 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol is CC1(C)CCSCC1NC(CO)c1ccccc1.
What is the InChIKey of 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol?
The InChIKey is NHZOMLBEOFAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-15(2)8-9-18-11-14(15)16-13(10-17)12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3.
What are the key properties of 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol?
2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol has a molecular weight of 265.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylthian-3-yl)amino]-2-phenylethanol is sourced from PubChem (CID 79947872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).