3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol

C19H28OS — CID 171957207

IUPAC3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCCCCCCc1ccc(C2(O)CC3CCC(C2)S3)cc1
InChIInChI=1S/C19H28OS/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)13-17-11-12-18(14-19)21-17/h7-10,17-18,20H,2-6,11-14H2,1H3
InChIKeyQIEFAIWWKXLXMY-UHFFFAOYSA-N
MW304.50 g/mol
LogP5.05
Rot. Bonds6

About 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol

3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171957207) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171957207
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
SMILESCCCCCCc1ccc(C2(O)CC3CCC(C2)S3)cc1
InChIInChI=1S/C19H28OS/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)13-17-11-12-18(14-19)21-17/h7-10,17-18,20H,2-6,11-14H2,1H3
InChIKeyQIEFAIWWKXLXMY-UHFFFAOYSA-N
XLogP5.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-butylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171955400
8-benzyl-3-(4-hexylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171957205
3-(4-butylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955409
4-hydroxy-4-(4-pentylphenyl)cyclohexane-1-carboxylic acid
CID 23181686
pentyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986833
octyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986842
propyl 4-(4-hexylphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986794
heptyl 4-hydroxy-4-(4-octylphenyl)cyclohexane-1-carboxylate
CID 19986859
[4-hydroxy-4-(4-pentylphenyl)cyclohexyl] hydrogen carbonate
CID 67930268
1-ethyl-4-octacosylbenzene
CID 175218304
1-butyl-4-nonylbenzene
CID 59545302
9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957214

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol (CID 171957207) is 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol is CCCCCCc1ccc(C2(O)CC3CCC(C2)S3)cc1.
What is the InChIKey of 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is QIEFAIWWKXLXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28OS/c1-2-3-4-5-6-15-7-9-16(10-8-15)19(20)13-17-11-12-18(14-19)21-17/h7-10,17-18,20H,2-6,11-14H2,1H3.
What are the key properties of 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol?
3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 304.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171957207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).