4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine

C10H13BrClNO4S4 — CID 66381886

IUPAC4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1cc(CCl)sc1Br
InChIInChI=1S/C10H13BrClNO4S4/c1-20(14,15)9-6-18-3-2-13(9)21(16,17)8-4-7(5-12)19-10(8)11/h4,9H,2-3,5-6H2,1H3
InChIKeyZCBPEAUULJUSCT-UHFFFAOYSA-N
MW454.84 g/mol
LogP2.36
Rot. Bonds4

About 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine

4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine (PubChem CID 66381886) has the molecular formula C10H13BrClNO4S4 and a molecular weight of 454.84 g/mol. Its IUPAC name is 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine.

Molecular Properties

Compound Name4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine
PubChem CID66381886
Molecular FormulaC10H13BrClNO4S4
Molecular Weight454.84 g/mol
Exact Mass452.86
IUPAC Name4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine
SMILESCS(=O)(=O)C1CSCCN1S(=O)(=O)c1cc(CCl)sc1Br
InChIInChI=1S/C10H13BrClNO4S4/c1-20(14,15)9-6-18-3-2-13(9)21(16,17)8-4-7(5-12)19-10(8)11/h4,9H,2-3,5-6H2,1H3
InChIKeyZCBPEAUULJUSCT-UHFFFAOYSA-N
XLogP2.36
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromophenyl)sulfonyl-3-methylsulfonylthiomorpholine
CID 66384439
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-3-methylsulfonylthiomorpholine
CID 66382849
5-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381989
4-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381988
4-fluoro-2-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383350
2-methyl-3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66382764
2-fluoro-6-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66381991
3-(3-methylsulfonylthiomorpholin-4-yl)sulfonylaniline
CID 66383927
4-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-ethylsulfonylthiomorpholine
CID 66376586
N-methyl-1-[5-(3-methylsulfonylthiomorpholin-4-yl)sulfonylthiophen-3-yl]methanamine
CID 66383875
2-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79920402
3-chloro-1-(3-methylsulfonylthiomorpholin-4-yl)propan-1-one
CID 66384162

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine?
The IUPAC name of 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine (CID 66381886) is 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine.
What is the SMILES notation for 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine?
The canonical SMILES for 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine is CS(=O)(=O)C1CSCCN1S(=O)(=O)c1cc(CCl)sc1Br.
What is the InChIKey of 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine?
The InChIKey is ZCBPEAUULJUSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO4S4/c1-20(14,15)9-6-18-3-2-13(9)21(16,17)8-4-7(5-12)19-10(8)11/h4,9H,2-3,5-6H2,1H3.
What are the key properties of 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine?
4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine has a molecular weight of 454.84 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-5-(chloromethyl)thiophen-3-yl]sulfonyl-3-methylsulfonylthiomorpholine is sourced from PubChem (CID 66381886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).