4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium

C17H26N5O2S2+ — CID 7140560

IUPAC4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)[NH+]2CCSCC2)cc1
InChIInChI=1S/C17H25N5O2S2/c1-13(2)16(21-8-10-25-11-9-21)17-18-19-20-22(17)12-26(23,24)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3/p+1/t16-/m1/s1
InChIKeyFMCHUTLRPACALU-MRXNPFEDSA-O
MW396.56 g/mol
LogP0.74
Rot. Bonds6

About 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium

4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium (PubChem CID 7140560) has the molecular formula C17H26N5O2S2+ and a molecular weight of 396.56 g/mol. Its IUPAC name is 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium.

Molecular Properties

Compound Name4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium
PubChem CID7140560
Molecular FormulaC17H26N5O2S2+
Molecular Weight396.56 g/mol
Exact Mass396.15
IUPAC Name4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)[NH+]2CCSCC2)cc1
InChIInChI=1S/C17H25N5O2S2/c1-13(2)16(21-8-10-25-11-9-21)17-18-19-20-22(17)12-26(23,24)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3/p+1/t16-/m1/s1
InChIKeyFMCHUTLRPACALU-MRXNPFEDSA-O
XLogP0.74
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium?
The IUPAC name of 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium (CID 7140560) is 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium.
What is the SMILES notation for 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium?
The canonical SMILES for 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium is Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)[NH+]2CCSCC2)cc1.
What is the InChIKey of 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium?
The InChIKey is FMCHUTLRPACALU-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H25N5O2S2/c1-13(2)16(21-8-10-25-11-9-21)17-18-19-20-22(17)12-26(23,24)15-6-4-14(3)5-7-15/h4-7,13,16H,8-12H2,1-3H3/p+1/t16-/m1/s1.
What are the key properties of 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium?
4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium has a molecular weight of 396.56 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-methyl-1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]thiomorpholin-4-ium is sourced from PubChem (CID 7140560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).