3-cycloheptyl-5,5-dimethylthian-3-ol

C14H26OS — CID 82928190

IUPAC3-cycloheptyl-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(C2CCCCCC2)C1
InChIInChI=1S/C14H26OS/c1-13(2)9-14(15,11-16-10-13)12-7-5-3-4-6-8-12/h12,15H,3-11H2,1-2H3
InChIKeyUFGQUTWKEBYQAD-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.85
Rot. Bonds1

About 3-cycloheptyl-5,5-dimethylthian-3-ol

3-cycloheptyl-5,5-dimethylthian-3-ol (PubChem CID 82928190) has the molecular formula C14H26OS and a molecular weight of 242.43 g/mol. Its IUPAC name is 3-cycloheptyl-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-cycloheptyl-5,5-dimethylthian-3-ol
PubChem CID82928190
Molecular FormulaC14H26OS
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name3-cycloheptyl-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(C2CCCCCC2)C1
InChIInChI=1S/C14H26OS/c1-13(2)9-14(15,11-16-10-13)12-7-5-3-4-6-8-12/h12,15H,3-11H2,1-2H3
InChIKeyUFGQUTWKEBYQAD-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-5,5-dimethylthian-3-ol?
The IUPAC name of 3-cycloheptyl-5,5-dimethylthian-3-ol (CID 82928190) is 3-cycloheptyl-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-cycloheptyl-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-cycloheptyl-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(C2CCCCCC2)C1.
What is the InChIKey of 3-cycloheptyl-5,5-dimethylthian-3-ol?
The InChIKey is UFGQUTWKEBYQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26OS/c1-13(2)9-14(15,11-16-10-13)12-7-5-3-4-6-8-12/h12,15H,3-11H2,1-2H3.
What are the key properties of 3-cycloheptyl-5,5-dimethylthian-3-ol?
3-cycloheptyl-5,5-dimethylthian-3-ol has a molecular weight of 242.43 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-5,5-dimethylthian-3-ol is sourced from PubChem (CID 82928190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).