1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol

C21H18Cl2OS — CID 2767162

IUPAC1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol
SMILESCc1cccc(SCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18Cl2OS/c1-15-3-2-4-20(13-15)25-14-21(24,16-5-9-18(22)10-6-16)17-7-11-19(23)12-8-17/h2-13,24H,14H2,1H3
InChIKeyGFOMWSZGHNQJFX-UHFFFAOYSA-N
MW389.35 g/mol
LogP6.33
Rot. Bonds5

About 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol

1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol (PubChem CID 2767162) has the molecular formula C21H18Cl2OS and a molecular weight of 389.35 g/mol. Its IUPAC name is 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol.

Molecular Properties

Compound Name1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol
PubChem CID2767162
Molecular FormulaC21H18Cl2OS
Molecular Weight389.35 g/mol
Exact Mass388.05
IUPAC Name1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol
SMILESCc1cccc(SCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18Cl2OS/c1-15-3-2-4-20(13-15)25-14-21(24,16-5-9-18(22)10-6-16)17-7-11-19(23)12-8-17/h2-13,24H,14H2,1H3
InChIKeyGFOMWSZGHNQJFX-UHFFFAOYSA-N
XLogP6.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.35
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol?
The IUPAC name of 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol (CID 2767162) is 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol.
What is the SMILES notation for 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol?
The canonical SMILES for 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol is Cc1cccc(SCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol?
The InChIKey is GFOMWSZGHNQJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2OS/c1-15-3-2-4-20(13-15)25-14-21(24,16-5-9-18(22)10-6-16)17-7-11-19(23)12-8-17/h2-13,24H,14H2,1H3.
What are the key properties of 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol?
1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol has a molecular weight of 389.35 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-chlorophenyl)-2-(3-methylphenyl)sulfanylethanol is sourced from PubChem (CID 2767162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).