3,3-difluoro-2-methylbutane-1-thiol

C5H10F2S — CID 162577364

IUPAC3,3-difluoro-2-methylbutane-1-thiol
SMILESCC(CS)C(C)(F)F
InChIInChI=1S/C5H10F2S/c1-4(3-8)5(2,6)7/h4,8H,3H2,1-2H3
InChIKeyIVHRXDOEEHXMAT-UHFFFAOYSA-N
MW140.20 g/mol
LogP2.21
Rot. Bonds2

About 3,3-difluoro-2-methylbutane-1-thiol

3,3-difluoro-2-methylbutane-1-thiol (PubChem CID 162577364) has the molecular formula C5H10F2S and a molecular weight of 140.20 g/mol. Its IUPAC name is 3,3-difluoro-2-methylbutane-1-thiol.

Molecular Properties

Compound Name3,3-difluoro-2-methylbutane-1-thiol
PubChem CID162577364
Molecular FormulaC5H10F2S
Molecular Weight140.20 g/mol
Exact Mass140.05
IUPAC Name3,3-difluoro-2-methylbutane-1-thiol
SMILESCC(CS)C(C)(F)F
InChIInChI=1S/C5H10F2S/c1-4(3-8)5(2,6)7/h4,8H,3H2,1-2H3
InChIKeyIVHRXDOEEHXMAT-UHFFFAOYSA-N
XLogP2.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-2,2-difluoro-3-methylpentane
CID 129370790
3,3-difluoro-2-methylbutan-1-amine
CID 84647801
3-fluoro-3,4-dimethylhexane
CID 153400772
2-methylpropane-1-thiol;2-methylpropane-2-thiol;sulfane
CID 174913828
1,3,3-trifluoro-2-(fluoromethyl)butane
CID 13207097
(3S)-3-ethyl-2,2-difluoro-4-methylpentane
CID 178144568
2,3-dimethyl-2-propan-2-ylbutane-1-thiol
CID 123246833
(3S)-2,2-difluoro-4-methylpentan-3-amine
CID 84648303
6,6,6-trifluoro-5-methyl-3-(trifluoromethyl)hexane-1-thiol
CID 154159165
3-ethyl-2,3-dimethyl-5-(2-methylbutan-2-yloxy)pentane-1-thiol
CID 123491559
(4Z,6E)-1,1-difluoro-2-methylnona-4,6-diene-1-thiol
CID 143682823
methane;bis(1,1,1-trifluoro-2-methylbutane)
CID 161468876

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methylbutane-1-thiol?
The IUPAC name of 3,3-difluoro-2-methylbutane-1-thiol (CID 162577364) is 3,3-difluoro-2-methylbutane-1-thiol.
What is the SMILES notation for 3,3-difluoro-2-methylbutane-1-thiol?
The canonical SMILES for 3,3-difluoro-2-methylbutane-1-thiol is CC(CS)C(C)(F)F.
What is the InChIKey of 3,3-difluoro-2-methylbutane-1-thiol?
The InChIKey is IVHRXDOEEHXMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F2S/c1-4(3-8)5(2,6)7/h4,8H,3H2,1-2H3.
What are the key properties of 3,3-difluoro-2-methylbutane-1-thiol?
3,3-difluoro-2-methylbutane-1-thiol has a molecular weight of 140.20 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-methylbutane-1-thiol is sourced from PubChem (CID 162577364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).