3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol

C14H24OS — CID 106651318

IUPAC3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(C2=CCCCCC2)C1
InChIInChI=1S/C14H24OS/c1-13(2)9-14(15,11-16-10-13)12-7-5-3-4-6-8-12/h7,15H,3-6,8-11H2,1-2H3
InChIKeyDUZMFNSGNFFSIX-UHFFFAOYSA-N
MW240.41 g/mol
LogP3.77
Rot. Bonds1

About 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol

3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol (PubChem CID 106651318) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol
PubChem CID106651318
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(C2=CCCCCC2)C1
InChIInChI=1S/C14H24OS/c1-13(2)9-14(15,11-16-10-13)12-7-5-3-4-6-8-12/h7,15H,3-6,8-11H2,1-2H3
InChIKeyDUZMFNSGNFFSIX-UHFFFAOYSA-N
XLogP3.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexen-1-yl)-4,4-dimethylcyclohexan-1-ol
CID 106651138
4-(cycloocten-1-yl)-4-hydroxycyclohexan-1-one
CID 106651235
1-(cyclohepten-1-yl)-3,5-dimethylcyclohexan-1-ol
CID 106651160
3-(cyclohepten-1-yl)-1-methylpyrrolidin-3-ol
CID 106650886
1-(cyclohexen-1-yl)-2,4,4-trimethylcyclopentan-1-ol
CID 106663962
3-(cycloocten-1-yl)piperidin-3-ol
CID 106650906
3-(2-methoxyphenyl)-5,5-dimethylthian-3-ol
CID 79946466
3-(2,3-dichlorophenyl)-5,5-dimethylthian-3-ol
CID 79946366
3-amino-1-(cycloocten-1-yl)cyclohexan-1-ol
CID 106651371
4-(cycloocten-1-yl)-1-propylazepan-4-ol
CID 106651193
3-(4-fluoro-3-methylphenyl)-5,5-dimethylthian-3-ol
CID 79947637
1-(cyclohepten-1-yl)-4-propylcycloheptan-1-ol
CID 106651210

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol (CID 106651318) is 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(C2=CCCCCC2)C1.
What is the InChIKey of 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol?
The InChIKey is DUZMFNSGNFFSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-13(2)9-14(15,11-16-10-13)12-7-5-3-4-6-8-12/h7,15H,3-6,8-11H2,1-2H3.
What are the key properties of 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol?
3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol has a molecular weight of 240.41 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepten-1-yl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 106651318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).