methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate

C10H12BrNO4S3 — CID 8778070

IUPACmethyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Br)s2)CCS1
InChIInChI=1S/C10H12BrNO4S3/c1-16-10(13)7-6-12(4-5-17-7)19(14,15)9-3-2-8(11)18-9/h2-3,7H,4-6H2,1H3/t7-/m0/s1
InChIKeyWBESINZBCWNVPA-ZETCQYMHSA-N
MW386.31 g/mol
LogP1.79
Rot. Bonds3

About methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate

methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate (PubChem CID 8778070) has the molecular formula C10H12BrNO4S3 and a molecular weight of 386.31 g/mol. Its IUPAC name is methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate
PubChem CID8778070
Molecular FormulaC10H12BrNO4S3
Molecular Weight386.31 g/mol
Exact Mass384.91
IUPAC Namemethyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Br)s2)CCS1
InChIInChI=1S/C10H12BrNO4S3/c1-16-10(13)7-6-12(4-5-17-7)19(14,15)9-3-2-8(11)18-9/h2-3,7H,4-6H2,1H3/t7-/m0/s1
InChIKeyWBESINZBCWNVPA-ZETCQYMHSA-N
XLogP1.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate (CID 8778070) is methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Br)s2)CCS1.
What is the InChIKey of methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate?
The InChIKey is WBESINZBCWNVPA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BrNO4S3/c1-16-10(13)7-6-12(4-5-17-7)19(14,15)9-3-2-8(11)18-9/h2-3,7H,4-6H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate?
methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate has a molecular weight of 386.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(5-bromothiophen-2-yl)sulfonylthiomorpholine-2-carboxylate is sourced from PubChem (CID 8778070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).