4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol

C12H20OS — CID 79995429

IUPAC4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol
SMILESCc1ccsc1CCC(O)C(C)(C)C
InChIInChI=1S/C12H20OS/c1-9-7-8-14-10(9)5-6-11(13)12(2,3)4/h7-8,11,13H,5-6H2,1-4H3
InChIKeyQNMUOXPGYXZCKR-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.40
Rot. Bonds3

About 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol

4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol (PubChem CID 79995429) has the molecular formula C12H20OS and a molecular weight of 212.36 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol
PubChem CID79995429
Molecular FormulaC12H20OS
Molecular Weight212.36 g/mol
Exact Mass212.12
IUPAC Name4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol
SMILESCc1ccsc1CCC(O)C(C)(C)C
InChIInChI=1S/C12H20OS/c1-9-7-8-14-10(9)5-6-11(13)12(2,3)4/h7-8,11,13H,5-6H2,1-4H3
InChIKeyQNMUOXPGYXZCKR-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-amine
CID 79994930
2-(3-bromobutyl)-3-methylthiophene
CID 79994830
4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol
CID 83929212
2-(3-chlorohexyl)-3-methylthiophene
CID 79996095
CID 172777676
CID 172777676
3-(3-methylthiophen-2-yl)propan-1-ol
CID 55267212
2-(3-methylthiophen-2-yl)ethanethiol
CID 55274895
3-methyl-5-(3-methylthiophen-2-yl)-N-propylpentan-1-amine
CID 65303987
tert-butyl 3-(3-methylthiophen-2-yl)propanoate
CID 174335358
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]pentan-3-amine;hydrochloride
CID 115616073
4-(3-methylthiophen-2-yl)butan-2-one
CID 11041114
3-methyl-N-[2-(3-methylthiophen-2-yl)ethyl]butan-2-amine
CID 115898789

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol?
The IUPAC name of 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol (CID 79995429) is 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol.
What is the SMILES notation for 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol?
The canonical SMILES for 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol is Cc1ccsc1CCC(O)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol?
The InChIKey is QNMUOXPGYXZCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS/c1-9-7-8-14-10(9)5-6-11(13)12(2,3)4/h7-8,11,13H,5-6H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol?
4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol has a molecular weight of 212.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol is sourced from PubChem (CID 79995429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).