tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate

C10H18FNO3S — CID 21348893

IUPACtert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)CF
InChIInChI=1S/C10H18FNO3S/c1-10(2,3)15-9(14)12-4-5-16-7-8(13)6-11/h4-7H2,1-3H3,(H,12,14)
InChIKeyOSUAGUXYQDAOLB-UHFFFAOYSA-N
MW251.32 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate

tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate (PubChem CID 21348893) has the molecular formula C10H18FNO3S and a molecular weight of 251.32 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate
PubChem CID21348893
Molecular FormulaC10H18FNO3S
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Nametert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSCC(=O)CF
InChIInChI=1S/C10H18FNO3S/c1-10(2,3)15-9(14)12-4-5-16-7-8(13)6-11/h4-7H2,1-3H3,(H,12,14)
InChIKeyOSUAGUXYQDAOLB-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate (CID 21348893) is tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate is CC(C)(C)OC(=O)NCCSCC(=O)CF.
What is the InChIKey of tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate?
The InChIKey is OSUAGUXYQDAOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18FNO3S/c1-10(2,3)15-9(14)12-4-5-16-7-8(13)6-11/h4-7H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate?
tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate has a molecular weight of 251.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluoro-2-oxopropyl)sulfanylethyl]carbamate is sourced from PubChem (CID 21348893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).