3-methyl-1-thiophen-2-ylbut-2-en-1-ol

C9H12OS — CID 79190233

IUPAC3-methyl-1-thiophen-2-ylbut-2-en-1-ol
SMILESCC(C)=CC(O)c1cccs1
InChIInChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-6,8,10H,1-2H3
InChIKeyKYNARSMGCCQDKX-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.75
Rot. Bonds2

About 3-methyl-1-thiophen-2-ylbut-2-en-1-ol

3-methyl-1-thiophen-2-ylbut-2-en-1-ol (PubChem CID 79190233) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-methyl-1-thiophen-2-ylbut-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-thiophen-2-ylbut-2-en-1-ol
PubChem CID79190233
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-methyl-1-thiophen-2-ylbut-2-en-1-ol
SMILESCC(C)=CC(O)c1cccs1
InChIInChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-6,8,10H,1-2H3
InChIKeyKYNARSMGCCQDKX-UHFFFAOYSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dithiophen-2-ylethane-1,2-diol
CID 11128014
(1R,2S)-2-methyl-1-thiophen-2-ylbut-3-en-1-ol
CID 11651207
(E)-1-thiophen-2-ylhex-2-en-1-ol
CID 156700431
1-hydroxy-1-thiophen-2-ylpropan-2-one
CID 15048018
(1R,2R)-3-methyl-1-thiophen-2-ylbutane-1,2-diol
CID 138661529
2-bromo-1-thiophen-2-ylpropan-1-ol
CID 116863277
3-methyl-1-(3-methylthiophen-2-yl)but-2-en-1-ol
CID 79190674
3,3-dimethyl-1-thiophen-2-ylbutane-1,2-diol
CID 103457313
2-propan-2-ylthiophene
CID 178128598
[(1R,2R)-2-acetyloxy-1,2-dithiophen-2-ylethyl] acetate
CID 10710099
hydroxy(thiophen-2-yl)methanesulfinic acid
CID 66873149
3-ethyl-1-thiophen-2-ylpentane-1,2-diol
CID 103459851

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-thiophen-2-ylbut-2-en-1-ol?
The IUPAC name of 3-methyl-1-thiophen-2-ylbut-2-en-1-ol (CID 79190233) is 3-methyl-1-thiophen-2-ylbut-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-thiophen-2-ylbut-2-en-1-ol?
The canonical SMILES for 3-methyl-1-thiophen-2-ylbut-2-en-1-ol is CC(C)=CC(O)c1cccs1.
What is the InChIKey of 3-methyl-1-thiophen-2-ylbut-2-en-1-ol?
The InChIKey is KYNARSMGCCQDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7(2)6-8(10)9-4-3-5-11-9/h3-6,8,10H,1-2H3.
What are the key properties of 3-methyl-1-thiophen-2-ylbut-2-en-1-ol?
3-methyl-1-thiophen-2-ylbut-2-en-1-ol has a molecular weight of 168.26 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-thiophen-2-ylbut-2-en-1-ol is sourced from PubChem (CID 79190233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).