3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol

C13H24OS — CID 79947542

IUPAC3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(CC2CCCC2)C1
InChIInChI=1S/C13H24OS/c1-12(2)8-13(14,10-15-9-12)7-11-5-3-4-6-11/h11,14H,3-10H2,1-2H3
InChIKeyGWHZVASMUIBHNO-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.46
Rot. Bonds2

About 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol

3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol (PubChem CID 79947542) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol
PubChem CID79947542
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol
SMILESCC1(C)CSCC(O)(CC2CCCC2)C1
InChIInChI=1S/C13H24OS/c1-12(2)8-13(14,10-15-9-12)7-11-5-3-4-6-11/h11,14H,3-10H2,1-2H3
InChIKeyGWHZVASMUIBHNO-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,3-Difluorocyclopentyl)methyl]-4,4-dimethylthian-3-ol
CID 114224507
4-(1-Ethylsulfanylethyl)-1,4-dimethylcycloundecan-1-ol
CID 91042139
3,6,6-Trimethyl-8-propylsulfanyloctan-3-ol
CID 123587171
3-Ethyl-8-thiaspiro[4.5]decan-4-ol
CID 142510403
(1S,5R)-3-ethyl-8-thiabicyclo[3.2.1]octan-3-ol
CID 156044231
(1S,5R)-3-propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol
CID 157089653
3-Propan-2-yl-8-thiabicyclo[3.2.1]octan-3-ol
CID 162451158
3-[(2-Ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol
CID 163874323
(1S,5R)-3-tert-butyl-8-thiabicyclo[3.2.1]octan-3-ol
CID 166726900
3-Hexyl-5,5-dimethylthian-3-ol
CID 79946453
5,5-Dimethyl-3-octylthian-3-ol
CID 79946454
3-Cyclohexyl-5,5-dimethylthian-3-ol
CID 79946539

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol (CID 79947542) is 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol is CC1(C)CSCC(O)(CC2CCCC2)C1.
What is the InChIKey of 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol?
The InChIKey is GWHZVASMUIBHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-12(2)8-13(14,10-15-9-12)7-11-5-3-4-6-11/h11,14H,3-10H2,1-2H3.
What are the key properties of 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol?
3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol has a molecular weight of 228.40 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79947542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).