2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate

C16H22FNO2S — CID 15550046

IUPAC2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(C2CCSCC2)c(F)c1
InChIInChI=1S/C16H22FNO2S/c1-11(2)10-20-16(19)18-13-3-4-14(15(17)9-13)12-5-7-21-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyNXPOFLDHVSJZRH-UHFFFAOYSA-N
MW311.42 g/mol
LogP4.64
Rot. Bonds4

About 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate

2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate (PubChem CID 15550046) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate
PubChem CID15550046
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate
SMILESCC(C)COC(=O)Nc1ccc(C2CCSCC2)c(F)c1
InChIInChI=1S/C16H22FNO2S/c1-11(2)10-20-16(19)18-13-3-4-14(15(17)9-13)12-5-7-21-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyNXPOFLDHVSJZRH-UHFFFAOYSA-N
XLogP4.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate (CID 15550046) is 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate is CC(C)COC(=O)Nc1ccc(C2CCSCC2)c(F)c1.
What is the InChIKey of 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate?
The InChIKey is NXPOFLDHVSJZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-11(2)10-20-16(19)18-13-3-4-14(15(17)9-13)12-5-7-21-8-6-12/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate?
2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate has a molecular weight of 311.42 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-fluoro-4-(thian-4-yl)phenyl]carbamate is sourced from PubChem (CID 15550046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).