(3-fluorophenyl) N,N-dimethylcarbamodithioate

C9H10FNS2 — CID 138969679

IUPAC(3-fluorophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1cccc(F)c1
InChIInChI=1S/C9H10FNS2/c1-11(2)9(12)13-8-5-3-4-7(10)6-8/h3-6H,1-2H3
InChIKeyOIKKFWYCUCSOGF-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.76
Rot. Bonds1

About (3-fluorophenyl) N,N-dimethylcarbamodithioate

(3-fluorophenyl) N,N-dimethylcarbamodithioate (PubChem CID 138969679) has the molecular formula C9H10FNS2 and a molecular weight of 215.32 g/mol. Its IUPAC name is (3-fluorophenyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(3-fluorophenyl) N,N-dimethylcarbamodithioate
PubChem CID138969679
Molecular FormulaC9H10FNS2
Molecular Weight215.32 g/mol
Exact Mass215.02
IUPAC Name(3-fluorophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1cccc(F)c1
InChIInChI=1S/C9H10FNS2/c1-11(2)9(12)13-8-5-3-4-7(10)6-8/h3-6H,1-2H3
InChIKeyOIKKFWYCUCSOGF-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
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 (3-fluorophenyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (3-fluorophenyl) N,N-dimethylcarbamodithioate (CID 138969679) is (3-fluorophenyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (3-fluorophenyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (3-fluorophenyl) N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl) N,N-dimethylcarbamodithioate?
The InChIKey is OIKKFWYCUCSOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNS2/c1-11(2)9(12)13-8-5-3-4-7(10)6-8/h3-6H,1-2H3.
What are the key properties of (3-fluorophenyl) N,N-dimethylcarbamodithioate?
(3-fluorophenyl) N,N-dimethylcarbamodithioate has a molecular weight of 215.32 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 138969679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).