1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol

C27H40O3S — CID 10003597

About 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol

1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol (PubChem CID 10003597) has the molecular formula C27H40O3S and a molecular weight of 444.68 g/mol. Its IUPAC name is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol
• PubChem CID: 10003597
• Molecular Formula: C27H40O3S
• Molecular Weight: 444.68 g/mol
• Exact Mass: 444.27
• IUPAC Name: 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol
• SMILES: CCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1SCC(O)C(C)(C)C
• InChI: InChI=1S/C27H40O3S/c1-7-20-15-23(10-11-24(20)31-18-25(30)26(2,3)4)27(5,6)13-12-19-8-9-21(16-28)22(14-19)17-29/h8-11,14-15,25,28-30H,7,12-13,16-18H2,1-6H3
• InChIKey: SIEWDIWVCSLZFD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.68
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol?

The IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol (CID 10003597) is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol.

What is the SMILES notation for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol?

The canonical SMILES for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol is CCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1SCC(O)C(C)(C)C.

What is the InChIKey of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol?

The InChIKey is SIEWDIWVCSLZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3S/c1-7-20-15-23(10-11-24(20)31-18-25(30)26(2,3)4)27(5,6)13-12-19-8-9-21(16-28)22(14-19)17-29/h8-11,14-15,25,28-30H,7,12-13,16-18H2,1-6H3.

What are the key properties of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol?

1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol has a molecular weight of 444.68 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-ethylphenyl]sulfanyl-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 10003597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).