4-methyl-4-phenylsulfanylhexane-1,5-diol

C13H20O2S — CID 134894677

IUPAC4-methyl-4-phenylsulfanylhexane-1,5-diol
SMILESCC(O)C(C)(CCCO)Sc1ccccc1
InChIInChI=1S/C13H20O2S/c1-11(15)13(2,9-6-10-14)16-12-7-4-3-5-8-12/h3-5,7-8,11,14-15H,6,9-10H2,1-2H3
InChIKeyOMFBXFMSAIAQHE-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.69
Rot. Bonds6

About 4-methyl-4-phenylsulfanylhexane-1,5-diol

4-methyl-4-phenylsulfanylhexane-1,5-diol (PubChem CID 134894677) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 4-methyl-4-phenylsulfanylhexane-1,5-diol.

Molecular Properties

Compound Name4-methyl-4-phenylsulfanylhexane-1,5-diol
PubChem CID134894677
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name4-methyl-4-phenylsulfanylhexane-1,5-diol
SMILESCC(O)C(C)(CCCO)Sc1ccccc1
InChIInChI=1S/C13H20O2S/c1-11(15)13(2,9-6-10-14)16-12-7-4-3-5-8-12/h3-5,7-8,11,14-15H,6,9-10H2,1-2H3
InChIKeyOMFBXFMSAIAQHE-UHFFFAOYSA-N
XLogP2.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
CID 14120606
2-phenylsulfanylbutane-1,2,3-triol
CID 57006193
6-phenylheptane-1,6-diol
CID 11310303
7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
CID 138548628
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
4-methyl-4-phenylheptan-1-ol
CID 90978334
7-methyl-4,4-bis(phenylsulfanyl)octan-3-ol
CID 13452343
10-phenylnonadecane-1,10-diol
CID 159665017
13,13,13-triphenyltridecan-1-ol
CID 150406449
3,4-dimethyl-3,4-diphenylhexane-1,6-diol
CID 102025625
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
5-methylheptane-1,5,6-triol
CID 87279816

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenylsulfanylhexane-1,5-diol?
The IUPAC name of 4-methyl-4-phenylsulfanylhexane-1,5-diol (CID 134894677) is 4-methyl-4-phenylsulfanylhexane-1,5-diol.
What is the SMILES notation for 4-methyl-4-phenylsulfanylhexane-1,5-diol?
The canonical SMILES for 4-methyl-4-phenylsulfanylhexane-1,5-diol is CC(O)C(C)(CCCO)Sc1ccccc1.
What is the InChIKey of 4-methyl-4-phenylsulfanylhexane-1,5-diol?
The InChIKey is OMFBXFMSAIAQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-11(15)13(2,9-6-10-14)16-12-7-4-3-5-8-12/h3-5,7-8,11,14-15H,6,9-10H2,1-2H3.
What are the key properties of 4-methyl-4-phenylsulfanylhexane-1,5-diol?
4-methyl-4-phenylsulfanylhexane-1,5-diol has a molecular weight of 240.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenylsulfanylhexane-1,5-diol is sourced from PubChem (CID 134894677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).