3-(2-ethylhexyl)-5-methylthiolan-3-ol

C13H26OS — CID 79950398

IUPAC3-(2-ethylhexyl)-5-methylthiolan-3-ol
SMILESCCCCC(CC)CC1(O)CSC(C)C1
InChIInChI=1S/C13H26OS/c1-4-6-7-12(5-2)9-13(14)8-11(3)15-10-13/h11-12,14H,4-10H2,1-3H3
InChIKeyLCJUZUGQRNDIML-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.85
Rot. Bonds6

About 3-(2-ethylhexyl)-5-methylthiolan-3-ol

3-(2-ethylhexyl)-5-methylthiolan-3-ol (PubChem CID 79950398) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-(2-ethylhexyl)-5-methylthiolan-3-ol.

Molecular Properties

Compound Name3-(2-ethylhexyl)-5-methylthiolan-3-ol
PubChem CID79950398
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name3-(2-ethylhexyl)-5-methylthiolan-3-ol
SMILESCCCCC(CC)CC1(O)CSC(C)C1
InChIInChI=1S/C13H26OS/c1-4-6-7-12(5-2)9-13(14)8-11(3)15-10-13/h11-12,14H,4-10H2,1-3H3
InChIKeyLCJUZUGQRNDIML-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 80561259
1-(2-ethylhexyl)cycloheptan-1-ol
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1-(2-ethylhexyl)cyclohexan-1-ol
CID 63409044
5-methyl-3-(3-methylbutyl)thiolan-3-ol
CID 79949218
1-(2-ethylhexyl)-2,4,4-trimethylcyclohexan-1-ol
CID 81314453
1-(2-ethylhexyl)-4,4-dimethylcycloheptan-1-ol
CID 65085643
3-(2-ethylhexyl)pyrrolidin-3-ol
CID 63587547
1-(2-ethylhexyl)-4-propylcycloheptan-1-ol
CID 65090653
4-(2-ethylhexyl)-1-methylazepan-4-ol
CID 65075552
3-(2-ethylhexyl)-3-methylcyclopentan-1-ol
CID 116539984
1-(2-ethylhexyl)-1,2,2-trimethylcyclopropane
CID 123492953
1-(2-ethylhexyl)cyclopropan-1-amine
CID 66024000

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexyl)-5-methylthiolan-3-ol?
The IUPAC name of 3-(2-ethylhexyl)-5-methylthiolan-3-ol (CID 79950398) is 3-(2-ethylhexyl)-5-methylthiolan-3-ol.
What is the SMILES notation for 3-(2-ethylhexyl)-5-methylthiolan-3-ol?
The canonical SMILES for 3-(2-ethylhexyl)-5-methylthiolan-3-ol is CCCCC(CC)CC1(O)CSC(C)C1.
What is the InChIKey of 3-(2-ethylhexyl)-5-methylthiolan-3-ol?
The InChIKey is LCJUZUGQRNDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-4-6-7-12(5-2)9-13(14)8-11(3)15-10-13/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 3-(2-ethylhexyl)-5-methylthiolan-3-ol?
3-(2-ethylhexyl)-5-methylthiolan-3-ol has a molecular weight of 230.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexyl)-5-methylthiolan-3-ol is sourced from PubChem (CID 79950398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).