(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone

C12H14FNOS2 — CID 107030386

IUPAC(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H14FNOS2/c1-8-7-17-5-4-14(8)12(15)10-6-9(16)2-3-11(10)13/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyGNZCZXSVGWVABS-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.69
Rot. Bonds1

About (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone

(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone (PubChem CID 107030386) has the molecular formula C12H14FNOS2 and a molecular weight of 271.38 g/mol. Its IUPAC name is (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone
PubChem CID107030386
Molecular FormulaC12H14FNOS2
Molecular Weight271.38 g/mol
Exact Mass271.05
IUPAC Name(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone
SMILESCC1CSCCN1C(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H14FNOS2/c1-8-7-17-5-4-14(8)12(15)10-6-9(16)2-3-11(10)13/h2-3,6,8,16H,4-5,7H2,1H3
InChIKeyGNZCZXSVGWVABS-UHFFFAOYSA-N
XLogP2.69
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-hydroxyphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 115299119
(2-bromo-5-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 81002713
2-[2-(3-methylthiomorpholine-4-carbonyl)phenyl]acetic acid
CID 114199819
(3-amino-5-bromo-2-methylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 114011365
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
(2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
CID 99795644
(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 103297390
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
(2-fluoro-5-sulfanylphenyl)-(2-propylpiperidin-1-yl)methanone
CID 107033947
1-(2-fluoro-5-sulfanylbenzoyl)piperidine-2-carboxamide
CID 107026087
ethyl 4-(5-amino-2-fluorobenzoyl)thiomorpholine-3-carboxylate
CID 61111666
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone (CID 107030386) is (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone is CC1CSCCN1C(=O)c1cc(S)ccc1F.
What is the InChIKey of (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
The InChIKey is GNZCZXSVGWVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS2/c1-8-7-17-5-4-14(8)12(15)10-6-9(16)2-3-11(10)13/h2-3,6,8,16H,4-5,7H2,1H3.
What are the key properties of (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone?
(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone has a molecular weight of 271.38 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 107030386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).