4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol

C20H25ClOS — CID 10948057

IUPAC4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol
SMILESCC(C)(C)C(O)C(CCc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClOS/c1-20(2,3)19(22)18(14-9-15-7-5-4-6-8-15)23-17-12-10-16(21)11-13-17/h4-8,10-13,18-19,22H,9,14H2,1-3H3
InChIKeyLSBQCEBVIJBMQO-UHFFFAOYSA-N
MW348.94 g/mol
LogP5.84
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol

4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol (PubChem CID 10948057) has the molecular formula C20H25ClOS and a molecular weight of 348.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol
PubChem CID10948057
Molecular FormulaC20H25ClOS
Molecular Weight348.94 g/mol
Exact Mass348.13
IUPAC Name4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol
SMILESCC(C)(C)C(O)C(CCc1ccccc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C20H25ClOS/c1-20(2,3)19(22)18(14-9-15-7-5-4-6-8-15)23-17-12-10-16(21)11-13-17/h4-8,10-13,18-19,22H,9,14H2,1-3H3
InChIKeyLSBQCEBVIJBMQO-UHFFFAOYSA-N
XLogP5.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.94
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol (CID 10948057) is 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol is CC(C)(C)C(O)C(CCc1ccccc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol?
The InChIKey is LSBQCEBVIJBMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClOS/c1-20(2,3)19(22)18(14-9-15-7-5-4-6-8-15)23-17-12-10-16(21)11-13-17/h4-8,10-13,18-19,22H,9,14H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol?
4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol has a molecular weight of 348.94 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-2,2-dimethyl-6-phenylhexan-3-ol is sourced from PubChem (CID 10948057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).