Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate

Name: Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₇FO₂S — CID 135061261

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACcis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate

SMILESCC(C)(C)OC(=O)[C@@H]1C[C@]1(F)Sc1ccccc1

InChIInChI=1S/C14H17FO2S/c1-13(2,3)17-12(16)11-9-14(11,15)18-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1

InChIKeyIJRYSMPOJSYHCJ-FZMZJTMJSA-N

MW268.35 g/mol

LogP3.81

Rot. Bonds3

About Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate

Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate (PubChem CID 135061261) has the molecular formula C₁₄H₁₇FO₂S and a molecular weight of 268.35 g/mol. Its IUPAC name is cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name	Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
PubChem CID	135061261
Molecular Formula	C₁₄H₁₇FO₂S
Molecular Weight	268.35 g/mol
Exact Mass	268.09
IUPAC Name	cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate
SMILES	CC(C)(C)OC(=O)[C@@H]1C[C@]1(F)Sc1ccccc1
InChI	InChI=1S/C14H17FO2S/c1-13(2,3)17-12(16)11-9-14(11,15)18-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1
InChIKey	IJRYSMPOJSYHCJ-FZMZJTMJSA-N
XLogP	3.81
TPSA	26.30 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	268.35
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate?

The IUPAC name of Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate (CID 135061261) is cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate.

What is the SMILES notation for Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate?

The canonical SMILES for Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@]1(F)Sc1ccccc1.

What is the InChIKey of Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate?

The InChIKey is IJRYSMPOJSYHCJ-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H17FO2S/c1-13(2,3)17-12(16)11-9-14(11,15)18-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3/t11-,14-/m0/s1.

What are the key properties of Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate?

Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Cis-tert-butyl (1S,2S)-2-fluoro-2-phenylsulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 135061261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135061261 — identifiers, structure, computed properties (public domain)

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