4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine

C9H14ClN3O2S2 — CID 115611984

IUPAC4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine
SMILESCC1CN(S(=O)(=O)c2ncn(C)c2Cl)CCS1
InChIInChI=1S/C9H14ClN3O2S2/c1-7-5-13(3-4-16-7)17(14,15)9-8(10)12(2)6-11-9/h6-7H,3-5H2,1-2H3
InChIKeyNGYRXCWFAVYFAO-UHFFFAOYSA-N
MW295.82 g/mol
LogP1.20
Rot. Bonds2

About 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine

4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine (PubChem CID 115611984) has the molecular formula C9H14ClN3O2S2 and a molecular weight of 295.82 g/mol. Its IUPAC name is 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine.

Molecular Properties

Compound Name4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine
PubChem CID115611984
Molecular FormulaC9H14ClN3O2S2
Molecular Weight295.82 g/mol
Exact Mass295.02
IUPAC Name4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine
SMILESCC1CN(S(=O)(=O)c2ncn(C)c2Cl)CCS1
InChIInChI=1S/C9H14ClN3O2S2/c1-7-5-13(3-4-16-7)17(14,15)9-8(10)12(2)6-11-9/h6-7H,3-5H2,1-2H3
InChIKeyNGYRXCWFAVYFAO-UHFFFAOYSA-N
XLogP1.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine?
The IUPAC name of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine (CID 115611984) is 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine.
What is the SMILES notation for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine?
The canonical SMILES for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine is CC1CN(S(=O)(=O)c2ncn(C)c2Cl)CCS1.
What is the InChIKey of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine?
The InChIKey is NGYRXCWFAVYFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S2/c1-7-5-13(3-4-16-7)17(14,15)9-8(10)12(2)6-11-9/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine?
4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine has a molecular weight of 295.82 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2-methylthiomorpholine is sourced from PubChem (CID 115611984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).