ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol

C20H28OS2 — CID 143258687

IUPACethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
SMILESCC.CC(CCO)(CSc1ccccc1)CSc1ccccc1
InChIInChI=1S/C18H22OS2.C2H6/c1-18(12-13-19,14-20-16-8-4-2-5-9-16)15-21-17-10-6-3-7-11-17;1-2/h2-11,19H,12-15H2,1H3;1-2H3
InChIKeyZKYWHCWMYWLFEZ-UHFFFAOYSA-N
MW348.58 g/mol
LogP5.99
Rot. Bonds8

About ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol

ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol (PubChem CID 143258687) has the molecular formula C20H28OS2 and a molecular weight of 348.58 g/mol. Its IUPAC name is ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol.

Molecular Properties

Compound Nameethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
PubChem CID143258687
Molecular FormulaC20H28OS2
Molecular Weight348.58 g/mol
Exact Mass348.16
IUPAC Nameethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol
SMILESCC.CC(CCO)(CSc1ccccc1)CSc1ccccc1
InChIInChI=1S/C18H22OS2.C2H6/c1-18(12-13-19,14-20-16-8-4-2-5-9-16)15-21-17-10-6-3-7-11-17;1-2/h2-11,19H,12-15H2,1H3;1-2H3
InChIKeyZKYWHCWMYWLFEZ-UHFFFAOYSA-N
XLogP5.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-phenyl-1-phenylsulfanylpropan-2-ol
CID 138965294
3,3-dimethyl-4-phenylsulfanylbutan-1-amine
CID 115026624
[2-methyl-3-phenylsulfanyl-2-(phenylsulfanylmethyl)propyl]-diphenylphosphane
CID 139171150
3-(phenylsulfanylmethyl)pentan-3-ol
CID 115919348
2-chloro-2-methyl-3-phenylsulfanylpropanoic acid
CID 13403526
2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol
CID 11076913
2,2-dimethyl-3-phenylsulfanylpropanal
CID 15645098
ethane;phenylsulfanylmethylsulfanylbenzene
CID 158144370
[2-(bromomethyl)-2-ethylbutyl]sulfanylbenzene
CID 64998586
3,4-dimethyl-3,4-diphenylhexane-1,6-diol
CID 102025625
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
2-methyl-4-phenylsulfanylbutan-2-amine
CID 10584022

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol?
The IUPAC name of ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol (CID 143258687) is ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol.
What is the SMILES notation for ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol?
The canonical SMILES for ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol is CC.CC(CCO)(CSc1ccccc1)CSc1ccccc1.
What is the InChIKey of ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol?
The InChIKey is ZKYWHCWMYWLFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS2.C2H6/c1-18(12-13-19,14-20-16-8-4-2-5-9-16)15-21-17-10-6-3-7-11-17;1-2/h2-11,19H,12-15H2,1H3;1-2H3.
What are the key properties of ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol?
ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol has a molecular weight of 348.58 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-4-phenylsulfanyl-3-(phenylsulfanylmethyl)butan-1-ol is sourced from PubChem (CID 143258687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).