(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone

C13H17NOS2 — CID 107035978

IUPAC(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone
SMILESCC1SCCN(C(=O)c2ccc(S)cc2)C1C
InChIInChI=1S/C13H17NOS2/c1-9-10(2)17-8-7-14(9)13(15)11-3-5-12(16)6-4-11/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyIHHFDLKBEVAVHD-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.94
Rot. Bonds1

About (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone

(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone (PubChem CID 107035978) has the molecular formula C13H17NOS2 and a molecular weight of 267.42 g/mol. Its IUPAC name is (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone
PubChem CID107035978
Molecular FormulaC13H17NOS2
Molecular Weight267.42 g/mol
Exact Mass267.08
IUPAC Name(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone
SMILESCC1SCCN(C(=O)c2ccc(S)cc2)C1C
InChIInChI=1S/C13H17NOS2/c1-9-10(2)17-8-7-14(9)13(15)11-3-5-12(16)6-4-11/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyIHHFDLKBEVAVHD-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.94
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

(2,3-dimethylthiomorpholin-4-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 115675000
(2,3-dimethylthiomorpholin-4-yl)-(2-hydroxyphenyl)methanone
CID 115634458
(4-methylphenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331515
1-[6-[(2S,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 97224831
1-[6-[(2R,3S)-2,3-dimethylthiomorpholine-4-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 97224833
[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-[3-(2-hydroxyethoxy)-4-methoxyphenyl]methanone
CID 129480648
(4-bromophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331900
(2-bromofuran-3-yl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 106854402
[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-(5-ethylfuran-2-yl)methanone
CID 95630042
(2,3-dimethylthiomorpholin-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 113238099
(4-bromo-2-fluorophenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone
CID 113238113
(5-amino-2-methylphenyl)-(2,3-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 120634085

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone?
The IUPAC name of (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone (CID 107035978) is (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone.
What is the SMILES notation for (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone?
The canonical SMILES for (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone is CC1SCCN(C(=O)c2ccc(S)cc2)C1C.
What is the InChIKey of (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone?
The InChIKey is IHHFDLKBEVAVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS2/c1-9-10(2)17-8-7-14(9)13(15)11-3-5-12(16)6-4-11/h3-6,9-10,16H,7-8H2,1-2H3.
What are the key properties of (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone?
(2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone has a molecular weight of 267.42 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylthiomorpholin-4-yl)-(4-sulfanylphenyl)methanone is sourced from PubChem (CID 107035978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).