(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate

C16H14FNO2S — CID 101035768

IUPAC(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate
SMILESO=C(C[C@H]1C[C@@H]1c1ccc(F)cc1)On1ccccc1=S
InChIInChI=1S/C16H14FNO2S/c17-13-6-4-11(5-7-13)14-9-12(14)10-16(19)20-18-8-2-1-3-15(18)21/h1-8,12,14H,9-10H2/t12-,14-/m1/s1
InChIKeyOILJTUZQIZXQRT-TZMCWYRMSA-N
MW303.36 g/mol
LogP3.51
Rot. Bonds4

About (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate

(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate (PubChem CID 101035768) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate
PubChem CID101035768
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate
SMILESO=C(C[C@H]1C[C@@H]1c1ccc(F)cc1)On1ccccc1=S
InChIInChI=1S/C16H14FNO2S/c17-13-6-4-11(5-7-13)14-9-12(14)10-16(19)20-18-8-2-1-3-15(18)21/h1-8,12,14H,9-10H2/t12-,14-/m1/s1
InChIKeyOILJTUZQIZXQRT-TZMCWYRMSA-N
XLogP3.51
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanamine
CID 68928221
2-pyrazol-1-ylethyl 2-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 86862371
N-chloro-1-[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]methanamine
CID 89161826
1-methoxy-3-(2-phenylcyclopropyl)propan-2-one
CID 161462275
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
CID 10045812
ethyl 2-[2-(3,5-difluoro-4-phenylmethoxyphenyl)cyclopropyl]acetate
CID 59455542
1-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-N-methylmethanamine
CID 94558335
2-(4-fluorophenyl)cyclopropane-1-carbonyl chloride
CID 45081780
2-[2-(4-fluorophenyl)cyclohexyl]acetic acid
CID 82243391
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
benzene;(4-fluorophenyl)methyl (2R)-2-phenylcyclobutane-1-carboxylate;formic acid
CID 145368277

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate (CID 101035768) is (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate is O=C(C[C@H]1C[C@@H]1c1ccc(F)cc1)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate?
The InChIKey is OILJTUZQIZXQRT-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-13-6-4-11(5-7-13)14-9-12(14)10-16(19)20-18-8-2-1-3-15(18)21/h1-8,12,14H,9-10H2/t12-,14-/m1/s1.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate?
(2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate has a molecular weight of 303.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]acetate is sourced from PubChem (CID 101035768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).