3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol

C12H20OS — CID 115401060

IUPAC3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol
SMILESCC(C)(C)C(C)(O)CCc1ccsc1
InChIInChI=1S/C12H20OS/c1-11(2,3)12(4,13)7-5-10-6-8-14-9-10/h6,8-9,13H,5,7H2,1-4H3
InChIKeyPOOJQLSOJAUGJM-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.48
Rot. Bonds3

About 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol

3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol (PubChem CID 115401060) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol.

Molecular Properties

Compound Name3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol
PubChem CID115401060
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol
SMILESCC(C)(C)C(C)(O)CCc1ccsc1
InChIInChI=1S/C12H20OS/c1-11(2,3)12(4,13)7-5-10-6-8-14-9-10/h6,8-9,13H,5,7H2,1-4H3
InChIKeyPOOJQLSOJAUGJM-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol?
The IUPAC name of 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol (CID 115401060) is 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol.
What is the SMILES notation for 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol?
The canonical SMILES for 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol is CC(C)(C)C(C)(O)CCc1ccsc1.
What is the InChIKey of 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol?
The InChIKey is POOJQLSOJAUGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-11(2,3)12(4,13)7-5-10-6-8-14-9-10/h6,8-9,13H,5,7H2,1-4H3.
What are the key properties of 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol?
3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol has a molecular weight of 212.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-thiophen-3-ylpentan-3-ol is sourced from PubChem (CID 115401060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).