1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol

C10H13ClOS — CID 103408113

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1scc(C)c1Cl
InChIInChI=1S/C10H13ClOS/c1-6(2)4-8(12)10-9(11)7(3)5-13-10/h5,8,12H,1,4H2,2-3H3
InChIKeyUXBWGYZRVAZGOF-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.71
Rot. Bonds3

About 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol

1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol (PubChem CID 103408113) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol
PubChem CID103408113
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)c1scc(C)c1Cl
InChIInChI=1S/C10H13ClOS/c1-6(2)4-8(12)10-9(11)7(3)5-13-10/h5,8,12H,1,4H2,2-3H3
InChIKeyUXBWGYZRVAZGOF-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.71
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

(1S)-2-amino-1-(3-chloro-4-methylthiophen-2-yl)ethanol
CID 69219309
1-(3-chloro-4-methylthiophen-2-yl)-2-methylprop-2-en-1-ol
CID 103408117
1-(3-chloro-4-methylthiophen-2-yl)-3-methylbutan-1-ol
CID 103407802
1-(3-chloro-4-methylthiophen-2-yl)pentan-1-ol
CID 103407883
1-(3-chloro-4-methylthiophen-2-yl)hexan-1-ol
CID 103407894
1-(3-chloro-4-methylthiophen-2-yl)-2-propan-2-yloxyethanol
CID 103408155
1-(3-chloro-4-methylthiophen-2-yl)-2-cyclopentylethanol
CID 103407933
1-(3-chloro-4-methylthiophen-2-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 103406586
2-(4-bromothiophen-2-yl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol
CID 103407934
3-chloro-4-methyl-2-propan-2-ylthiophene
CID 58718163
1-(3-chloro-4-methylthiophen-2-yl)-2-(furan-2-yl)ethanol
CID 103408220
3-methyl-1-(2,4,6-trimethylphenyl)but-3-en-1-ol
CID 115816847

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol (CID 103408113) is 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol is C=C(C)CC(O)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol?
The InChIKey is UXBWGYZRVAZGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-6(2)4-8(12)10-9(11)7(3)5-13-10/h5,8,12H,1,4H2,2-3H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol?
1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol has a molecular weight of 216.73 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-3-methylbut-3-en-1-ol is sourced from PubChem (CID 103408113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).