2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate

C12H16FNO2S — CID 163893283

IUPAC2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate
SMILESC=S(C)C(C)COC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H16FNO2S/c1-9(17(2)3)8-16-12(15)14-11-6-4-10(13)5-7-11/h4-7,9H,2,8H2,1,3H3,(H,14,15)
InChIKeyQDKSJOKOBRAISO-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.09
Rot. Bonds4

About 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate

2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate (PubChem CID 163893283) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate
PubChem CID163893283
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate
SMILESC=S(C)C(C)COC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C12H16FNO2S/c1-9(17(2)3)8-16-12(15)14-11-6-4-10(13)5-7-11/h4-7,9H,2,8H2,1,3H3,(H,14,15)
InChIKeyQDKSJOKOBRAISO-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.09
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 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate?
The IUPAC name of 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate (CID 163893283) is 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate is C=S(C)C(C)COC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate?
The InChIKey is QDKSJOKOBRAISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-9(17(2)3)8-16-12(15)14-11-6-4-10(13)5-7-11/h4-7,9H,2,8H2,1,3H3,(H,14,15).
What are the key properties of 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate?
2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate has a molecular weight of 257.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(methylidene)-λ4-sulfanyl]propyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 163893283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).