5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide

C10H6ClF6NOS — CID 102722204

IUPAC5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6ClF6NOS/c11-4-1-2-6(5(3-4)7(18)20)19-8(9(12,13)14)10(15,16)17/h1-3,8H,(H2,18,20)
InChIKeyBXQXRIDPRBSMCF-UHFFFAOYSA-N
MW337.67 g/mol
LogP3.85
Rot. Bonds3

About 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide

5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide (PubChem CID 102722204) has the molecular formula C10H6ClF6NOS and a molecular weight of 337.67 g/mol. Its IUPAC name is 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide
PubChem CID102722204
Molecular FormulaC10H6ClF6NOS
Molecular Weight337.67 g/mol
Exact Mass336.98
IUPAC Name5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide
SMILESNC(=S)c1cc(Cl)ccc1OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H6ClF6NOS/c11-4-1-2-6(5(3-4)7(18)20)19-8(9(12,13)14)10(15,16)17/h1-3,8H,(H2,18,20)
InChIKeyBXQXRIDPRBSMCF-UHFFFAOYSA-N
XLogP3.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.67
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide (CID 102722204) is 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide is NC(=S)c1cc(Cl)ccc1OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide?
The InChIKey is BXQXRIDPRBSMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF6NOS/c11-4-1-2-6(5(3-4)7(18)20)19-8(9(12,13)14)10(15,16)17/h1-3,8H,(H2,18,20).
What are the key properties of 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide?
5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide has a molecular weight of 337.67 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzenecarbothioamide is sourced from PubChem (CID 102722204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).