3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol

C13H26OS — CID 163874323

IUPAC3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol
SMILESCCC1SC(C)CC1CC(O)(CC)CC
InChIInChI=1S/C13H26OS/c1-5-12-11(8-10(4)15-12)9-13(14,6-2)7-3/h10-12,14H,5-9H2,1-4H3
InChIKeyPNNPQXVLBCOSEG-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.85
Rot. Bonds5

About 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol

3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol (PubChem CID 163874323) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol
PubChem CID163874323
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol
SMILESCCC1SC(C)CC1CC(O)(CC)CC
InChIInChI=1S/C13H26OS/c1-5-12-11(8-10(4)15-12)9-13(14,6-2)7-3/h10-12,14H,5-9H2,1-4H3
InChIKeyPNNPQXVLBCOSEG-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol?
The IUPAC name of 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol (CID 163874323) is 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol is CCC1SC(C)CC1CC(O)(CC)CC.
What is the InChIKey of 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol?
The InChIKey is PNNPQXVLBCOSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-5-12-11(8-10(4)15-12)9-13(14,6-2)7-3/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol?
3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol has a molecular weight of 230.42 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-5-methylthiolan-3-yl)methyl]pentan-3-ol is sourced from PubChem (CID 163874323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).