4-(dimethylamino)-3,3-difluorobutane-2-thiol

C6H13F2NS — CID 175628398

IUPAC4-(dimethylamino)-3,3-difluorobutane-2-thiol
SMILESCC(S)C(F)(F)CN(C)C
InChIInChI=1S/C6H13F2NS/c1-5(10)6(7,8)4-9(2)3/h5,10H,4H2,1-3H3
InChIKeyGJWFOKHUHFWHRV-UHFFFAOYSA-N
MW169.24 g/mol
LogP1.50
Rot. Bonds3

About 4-(dimethylamino)-3,3-difluorobutane-2-thiol

4-(dimethylamino)-3,3-difluorobutane-2-thiol (PubChem CID 175628398) has the molecular formula C6H13F2NS and a molecular weight of 169.24 g/mol. Its IUPAC name is 4-(dimethylamino)-3,3-difluorobutane-2-thiol.

Molecular Properties

Compound Name4-(dimethylamino)-3,3-difluorobutane-2-thiol
PubChem CID175628398
Molecular FormulaC6H13F2NS
Molecular Weight169.24 g/mol
Exact Mass169.07
IUPAC Name4-(dimethylamino)-3,3-difluorobutane-2-thiol
SMILESCC(S)C(F)(F)CN(C)C
InChIInChI=1S/C6H13F2NS/c1-5(10)6(7,8)4-9(2)3/h5,10H,4H2,1-3H3
InChIKeyGJWFOKHUHFWHRV-UHFFFAOYSA-N
XLogP1.50
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,3-difluorobutane-2-thiol?
The IUPAC name of 4-(dimethylamino)-3,3-difluorobutane-2-thiol (CID 175628398) is 4-(dimethylamino)-3,3-difluorobutane-2-thiol.
What is the SMILES notation for 4-(dimethylamino)-3,3-difluorobutane-2-thiol?
The canonical SMILES for 4-(dimethylamino)-3,3-difluorobutane-2-thiol is CC(S)C(F)(F)CN(C)C.
What is the InChIKey of 4-(dimethylamino)-3,3-difluorobutane-2-thiol?
The InChIKey is GJWFOKHUHFWHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2NS/c1-5(10)6(7,8)4-9(2)3/h5,10H,4H2,1-3H3.
What are the key properties of 4-(dimethylamino)-3,3-difluorobutane-2-thiol?
4-(dimethylamino)-3,3-difluorobutane-2-thiol has a molecular weight of 169.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,3-difluorobutane-2-thiol is sourced from PubChem (CID 175628398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).