3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol

C26H36O3S — CID 54072901

IUPAC3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol
SMILESCC(C)CCC(O)C1(Cc2ccccc2)CSCC(CO)(Cc2ccccc2)C1O
InChIInChI=1S/C26H36O3S/c1-20(2)13-14-23(28)26(16-22-11-7-4-8-12-22)19-30-18-25(17-27,24(26)29)15-21-9-5-3-6-10-21/h3-12,20,23-24,27-29H,13-19H2,1-2H3
InChIKeyMHSMYVYMJNONRJ-UHFFFAOYSA-N
MW428.64 g/mol
LogP4.34
Rot. Bonds9

About 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol

3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol (PubChem CID 54072901) has the molecular formula C26H36O3S and a molecular weight of 428.64 g/mol. Its IUPAC name is 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol.

Molecular Properties

Compound Name3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol
PubChem CID54072901
Molecular FormulaC26H36O3S
Molecular Weight428.64 g/mol
Exact Mass428.24
IUPAC Name3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol
SMILESCC(C)CCC(O)C1(Cc2ccccc2)CSCC(CO)(Cc2ccccc2)C1O
InChIInChI=1S/C26H36O3S/c1-20(2)13-14-23(28)26(16-22-11-7-4-8-12-22)19-30-18-25(17-27,24(26)29)15-21-9-5-3-6-10-21/h3-12,20,23-24,27-29H,13-19H2,1-2H3
InChIKeyMHSMYVYMJNONRJ-UHFFFAOYSA-N
XLogP4.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.64
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(6-Hydroxy-5-methyl-5-phenylhexylsulfinyl)-2-methyl-2-phenylhexan-1-ol
CID 9980142
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfinyl)-2-methyl-2-phenylpentan-1-ol
CID 10092534
5-(5-Hydroxy-4-methyl-4-phenylpentylsulfanyl)-2-methyl-2-phenylpentan-1-ol
CID 10156997
6-(6-Hydroxy-5-methyl-5-phenylhexylsulfanyl)-2-methyl-2-phenylhexan-1-ol
CID 10201894
4-Methyl-2,6-diphenylthian-4-ol
CID 4455365
(3s,5s)-3,5-Dibenzyl-3,5-bis(hydroxymethyl)-1-oxo-thian-4-ol
CID 474118
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
CID 15257345
2,6-Diphenylthian-4-ol
CID 12198886
2-Phenethyl 2-hydroxyethyl sulfide
CID 129762739
3,5-Dibenzyl-3,5-bis(hydroxymethyl)-1-oxo-thian-4-ol
CID 474478
3,5-Dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methyl-pentyl)-1-oxo-thian-4-ol
CID 474479
(2S,6R)-2,6-diphenylthian-4-ol
CID 12198888

Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol?
The IUPAC name of 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol (CID 54072901) is 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol.
What is the SMILES notation for 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol?
The canonical SMILES for 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol is CC(C)CCC(O)C1(Cc2ccccc2)CSCC(CO)(Cc2ccccc2)C1O.
What is the InChIKey of 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol?
The InChIKey is MHSMYVYMJNONRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3S/c1-20(2)13-14-23(28)26(16-22-11-7-4-8-12-22)19-30-18-25(17-27,24(26)29)15-21-9-5-3-6-10-21/h3-12,20,23-24,27-29H,13-19H2,1-2H3.
What are the key properties of 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol?
3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol has a molecular weight of 428.64 g/mol, XLogP of 4.34, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzyl-3-(hydroxymethyl)-5-(1-hydroxy-4-methylpentyl)thian-4-ol is sourced from PubChem (CID 54072901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).