bis(trifluoromethyl)carbamothioic S-acid

C3HF6NOS — CID 87741122

IUPACbis(trifluoromethyl)carbamothioic S-acid
SMILESO=C(S)N(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3HF6NOS/c4-2(5,6)10(1(11)12)3(7,8)9/h(H,11,12)
InChIKeyJZLHHHOQVMBPPK-UHFFFAOYSA-N
MW213.10 g/mol
LogP2.38
Rot. Bonds

About bis(trifluoromethyl)carbamothioic S-acid

bis(trifluoromethyl)carbamothioic S-acid (PubChem CID 87741122) has the molecular formula C3HF6NOS and a molecular weight of 213.10 g/mol. Its IUPAC name is bis(trifluoromethyl)carbamothioic S-acid.

Molecular Properties

Compound Namebis(trifluoromethyl)carbamothioic S-acid
PubChem CID87741122
Molecular FormulaC3HF6NOS
Molecular Weight213.10 g/mol
Exact Mass212.97
IUPAC Namebis(trifluoromethyl)carbamothioic S-acid
SMILESO=C(S)N(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3HF6NOS/c4-2(5,6)10(1(11)12)3(7,8)9/h(H,11,12)
InChIKeyJZLHHHOQVMBPPK-UHFFFAOYSA-N
XLogP2.38
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethyl)carbamothioic S-acid?
The IUPAC name of bis(trifluoromethyl)carbamothioic S-acid (CID 87741122) is bis(trifluoromethyl)carbamothioic S-acid.
What is the SMILES notation for bis(trifluoromethyl)carbamothioic S-acid?
The canonical SMILES for bis(trifluoromethyl)carbamothioic S-acid is O=C(S)N(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethyl)carbamothioic S-acid?
The InChIKey is JZLHHHOQVMBPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF6NOS/c4-2(5,6)10(1(11)12)3(7,8)9/h(H,11,12).
What are the key properties of bis(trifluoromethyl)carbamothioic S-acid?
bis(trifluoromethyl)carbamothioic S-acid has a molecular weight of 213.10 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethyl)carbamothioic S-acid is sourced from PubChem (CID 87741122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).