3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol

C24H34O2S2 — CID 139688649

IUPAC3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol
SMILESCc1cccc(SCC(C)(C)CO)c1-c1c(C)cccc1SCC(C)(C)CO
InChIInChI=1S/C24H34O2S2/c1-17-9-7-11-19(27-15-23(3,4)13-25)21(17)22-18(2)10-8-12-20(22)28-16-24(5,6)14-26/h7-12,25-26H,13-16H2,1-6H3
InChIKeyWIQVDHOSRIFEGM-UHFFFAOYSA-N
MW418.67 g/mol
LogP6.19
Rot. Bonds9

About 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol

3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol (PubChem CID 139688649) has the molecular formula C24H34O2S2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol
PubChem CID139688649
Molecular FormulaC24H34O2S2
Molecular Weight418.67 g/mol
Exact Mass418.20
IUPAC Name3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol
SMILESCc1cccc(SCC(C)(C)CO)c1-c1c(C)cccc1SCC(C)(C)CO
InChIInChI=1S/C24H34O2S2/c1-17-9-7-11-19(27-15-23(3,4)13-25)21(17)22-18(2)10-8-12-20(22)28-16-24(5,6)14-26/h7-12,25-26H,13-16H2,1-6H3
InChIKeyWIQVDHOSRIFEGM-UHFFFAOYSA-N
XLogP6.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol (CID 139688649) is 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol is Cc1cccc(SCC(C)(C)CO)c1-c1c(C)cccc1SCC(C)(C)CO.
What is the InChIKey of 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol?
The InChIKey is WIQVDHOSRIFEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2S2/c1-17-9-7-11-19(27-15-23(3,4)13-25)21(17)22-18(2)10-8-12-20(22)28-16-24(5,6)14-26/h7-12,25-26H,13-16H2,1-6H3.
What are the key properties of 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol?
3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol has a molecular weight of 418.67 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-hydroxy-2,2-dimethylpropyl)sulfanyl-6-methylphenyl]-3-methylphenyl]sulfanyl-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 139688649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).