ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol

C17H22OS — CID 144517532

IUPACethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol
SMILESCC.Cc1cccc(C(C)(O)c2cccc(S)c2)c1
InChIInChI=1S/C15H16OS.C2H6/c1-11-5-3-6-12(9-11)15(2,16)13-7-4-8-14(17)10-13;1-2/h3-10,16-17H,1-2H3;1-2H3
InChIKeyXJACMAZRURYDGL-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.57
Rot. Bonds2

About ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol

ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol (PubChem CID 144517532) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol.

Molecular Properties

Compound Nameethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol
PubChem CID144517532
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Nameethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol
SMILESCC.Cc1cccc(C(C)(O)c2cccc(S)c2)c1
InChIInChI=1S/C15H16OS.C2H6/c1-11-5-3-6-12(9-11)15(2,16)13-7-4-8-14(17)10-13;1-2/h3-10,16-17H,1-2H3;1-2H3
InChIKeyXJACMAZRURYDGL-UHFFFAOYSA-N
XLogP4.57
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzenethiol;1-tert-butyl-3-methylbenzene
CID 157301000
1-(3,5-difluorophenyl)-1-(3-methylphenyl)ethanol
CID 62786600
potassium 3-methylbenzenethiol
CID 21119024
1-(2,3-dimethylphenyl)-1-(3-methylphenyl)ethanol
CID 62548527
1-(3-methylphenyl)ethane-1,1-diamine
CID 70165024
(2R)-2-(3-methylphenyl)propane-1,2-diol
CID 56926487
[dihydroxy-(3-methylphenyl)methyl]sulfanyl-(3-methylphenyl)methanediol
CID 150288864
1,1-bis(3-methylphenyl)-2,2-diphenylethane-1,2-diol
CID 18615291
1-(2,5-difluorophenyl)-1-(3-methylphenyl)ethanol
CID 62801933
1-(3,5-dimethylphenyl)-1-(3-propylphenyl)ethanol
CID 116542790
1-(2-fluoro-4,6-dimethylphenyl)-1-(3-methylphenyl)ethanol
CID 106880244
(1S)-1-cyclopropyl-1-(3-methylphenyl)ethanol
CID 93311992

Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol?
The IUPAC name of ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol (CID 144517532) is ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol.
What is the SMILES notation for ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol?
The canonical SMILES for ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol is CC.Cc1cccc(C(C)(O)c2cccc(S)c2)c1.
What is the InChIKey of ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol?
The InChIKey is XJACMAZRURYDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS.C2H6/c1-11-5-3-6-12(9-11)15(2,16)13-7-4-8-14(17)10-13;1-2/h3-10,16-17H,1-2H3;1-2H3.
What are the key properties of ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol?
ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol has a molecular weight of 274.43 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methylphenyl)-1-(3-sulfanylphenyl)ethanol is sourced from PubChem (CID 144517532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).