2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol

C30H31ClOS — CID 170006689

IUPAC2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol
SMILESCS1(C)c2ccccc2-c2ccc(-c3cc(Cl)ccc3C3(O)C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C30H31ClOS/c1-33(2)28-6-4-3-5-24(28)25-9-7-20(16-29(25)33)26-17-23(31)8-10-27(26)30(32)21-12-18-11-19(14-21)15-22(30)13-18/h3-10,16-19,21-22,32H,11-15H2,1-2H3
InChIKeyINDGJOLZBWIJLL-UHFFFAOYSA-N
MW475.10 g/mol
LogP8.11
Rot. Bonds2

About 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol

2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol (PubChem CID 170006689) has the molecular formula C30H31ClOS and a molecular weight of 475.10 g/mol. Its IUPAC name is 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol.

Molecular Properties

Compound Name2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol
PubChem CID170006689
Molecular FormulaC30H31ClOS
Molecular Weight475.10 g/mol
Exact Mass474.18
IUPAC Name2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol
SMILESCS1(C)c2ccccc2-c2ccc(-c3cc(Cl)ccc3C3(O)C4CC5CC(C4)CC3C5)cc21
InChIInChI=1S/C30H31ClOS/c1-33(2)28-6-4-3-5-24(28)25-9-7-20(16-29(25)33)26-17-23(31)8-10-27(26)30(32)21-12-18-11-19(14-21)15-22(30)13-18/h3-10,16-19,21-22,32H,11-15H2,1-2H3
InChIKeyINDGJOLZBWIJLL-UHFFFAOYSA-N
XLogP8.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.10
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-chloro-2-(2-phenylphenyl)phenyl]adamantan-2-ol
CID 170085474
2-(5-chloro-2-dibenzo-p-dioxin-2-ylphenyl)adamantan-2-ol
CID 168834633
2-[2-(6-chlorodibenzofuran-2-yl)phenyl]adamantan-2-ol
CID 168834694
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363
2-(4-chlorophenyl)-5,5-dimethyldibenzothiophene
CID 166898686
1-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)dibenzothiophene
CID 168803766
2-(2-methylphenyl)adamantan-2-ol
CID 14198294
2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168803912
3'-(7-chloro-9,9-dimethylfluoren-2-yl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 156573187
6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 170046374
3-chloro-5-phenylspiro[fluorene-9,2'-tricyclo[3.3.1.03,7]nonane]
CID 170085615
3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
CID 168803759

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol?
The IUPAC name of 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol (CID 170006689) is 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol.
What is the SMILES notation for 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol?
The canonical SMILES for 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol is CS1(C)c2ccccc2-c2ccc(-c3cc(Cl)ccc3C3(O)C4CC5CC(C4)CC3C5)cc21.
What is the InChIKey of 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol?
The InChIKey is INDGJOLZBWIJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClOS/c1-33(2)28-6-4-3-5-24(28)25-9-7-20(16-29(25)33)26-17-23(31)8-10-27(26)30(32)21-12-18-11-19(14-21)15-22(30)13-18/h3-10,16-19,21-22,32H,11-15H2,1-2H3.
What are the key properties of 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol?
2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol has a molecular weight of 475.10 g/mol, XLogP of 8.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(5,5-dimethyldibenzothiophen-3-yl)phenyl]adamantan-2-ol is sourced from PubChem (CID 170006689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).