1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol

C12H19ClO2S — CID 107359632

IUPAC1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol
SMILESCCOC(C(O)c1sccc1Cl)C(C)(C)C
InChIInChI=1S/C12H19ClO2S/c1-5-15-11(12(2,3)4)9(14)10-8(13)6-7-16-10/h6-7,9,11,14H,5H2,1-4H3
InChIKeyWYRRMFDWHUMOCX-UHFFFAOYSA-N
MW262.80 g/mol
LogP3.89
Rot. Bonds4

About 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol

1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol (PubChem CID 107359632) has the molecular formula C12H19ClO2S and a molecular weight of 262.80 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol
PubChem CID107359632
Molecular FormulaC12H19ClO2S
Molecular Weight262.80 g/mol
Exact Mass262.08
IUPAC Name1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol
SMILESCCOC(C(O)c1sccc1Cl)C(C)(C)C
InChIInChI=1S/C12H19ClO2S/c1-5-15-11(12(2,3)4)9(14)10-8(13)6-7-16-10/h6-7,9,11,14H,5H2,1-4H3
InChIKeyWYRRMFDWHUMOCX-UHFFFAOYSA-N
XLogP3.89
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorothiophen-2-yl)-2-cyclopropyl-2-ethoxyethanol
CID 107359630
2-ethoxy-3,3-dimethyl-1-thiophen-2-ylbutan-1-ol
CID 116713377
1-(3-chlorothiophen-2-yl)-2,2-dimethylbutan-1-ol
CID 80530613
1-(3-chlorothiophen-2-yl)-3,3-difluorobutan-1-ol
CID 131081703
2-(aminomethyl)-1-(3-chlorothiophen-2-yl)-3-methylbutan-1-ol
CID 80642659
1-(3-chlorothiophen-2-yl)-2,2-diethoxy-N-methylethanamine
CID 107359970
1-(3-chlorothiophen-2-yl)-2,2-difluoropropan-1-ol
CID 130701576
1-(3-chlorothiophen-2-yl)-2-(dimethylamino)-2-methylbutan-1-ol
CID 107359559
bis(3-chlorothiophen-2-yl)methanol
CID 80642135
3-chloro-2-(1-chloro-2,2-dimethylbutyl)thiophene
CID 80530259
1-(3-chlorothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 107361905
(2-chloro-4,5-diethoxyphenyl)-(3-chlorothiophen-2-yl)methanol
CID 80644143

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol (CID 107359632) is 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol is CCOC(C(O)c1sccc1Cl)C(C)(C)C.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol?
The InChIKey is WYRRMFDWHUMOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2S/c1-5-15-11(12(2,3)4)9(14)10-8(13)6-7-16-10/h6-7,9,11,14H,5H2,1-4H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol?
1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol has a molecular weight of 262.80 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-ethoxy-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 107359632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).