1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol

C8H9ClF2OS — CID 112575293

IUPAC1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol
SMILESOC(CCc1ccsc1)C(F)(F)Cl
InChIInChI=1S/C8H9ClF2OS/c9-8(10,11)7(12)2-1-6-3-4-13-5-6/h3-5,7,12H,1-2H2
InChIKeySITNTZBKTYLGES-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.87
Rot. Bonds4

About 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol

1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol (PubChem CID 112575293) has the molecular formula C8H9ClF2OS and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol
PubChem CID112575293
Molecular FormulaC8H9ClF2OS
Molecular Weight226.68 g/mol
Exact Mass226.00
IUPAC Name1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol
SMILESOC(CCc1ccsc1)C(F)(F)Cl
InChIInChI=1S/C8H9ClF2OS/c9-8(10,11)7(12)2-1-6-3-4-13-5-6/h3-5,7,12H,1-2H2
InChIKeySITNTZBKTYLGES-UHFFFAOYSA-N
XLogP2.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-thiophen-3-ylhexane-3,4-diol
CID 103449392
3-[4-chloro-3-(chloromethyl)butyl]thiophene
CID 79448287
5-methyl-1-thiophen-3-ylhexane-3,4-diol
CID 103456568
1-cyclopropyl-3-thiophen-3-ylpropan-1-ol
CID 63354651
4-methyl-4-morpholin-4-yl-1-thiophen-3-ylpentan-3-ol
CID 79045888
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-thiophen-3-ylpropan-1-ol
CID 115351116
1-tert-butylsulfanyl-4-thiophen-3-ylbutan-2-ol
CID 65132704
(6,6,6-trifluoro-1-thiophen-3-ylhexan-3-yl)hydrazine
CID 105249014
4-propyl-1-thiophen-3-ylheptan-3-ol
CID 115798450
1-cyclohexyl-5-thiophen-3-ylpentan-3-ol
CID 115798364
4,4,4-trifluoro-1-thiophen-3-ylbutan-2-ol
CID 62607844
1-(2-chlorofuran-3-yl)-3-thiophen-3-ylpropan-1-ol
CID 106693735

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol?
The IUPAC name of 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol (CID 112575293) is 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol.
What is the SMILES notation for 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol?
The canonical SMILES for 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol is OC(CCc1ccsc1)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol?
The InChIKey is SITNTZBKTYLGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2OS/c9-8(10,11)7(12)2-1-6-3-4-13-5-6/h3-5,7,12H,1-2H2.
What are the key properties of 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol?
1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol has a molecular weight of 226.68 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-4-thiophen-3-ylbutan-2-ol is sourced from PubChem (CID 112575293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).