4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C24H33NO4S3 — CID 51359551

IUPAC4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(cccc2Sc2ccc(SC)cc2)O1
InChIInChI=1S/C24H33NO4S3/c1-4-6-15-25-17-19(18-28-16-7-5-2)29-22-9-8-10-23(24(22)32(25,26)27)31-21-13-11-20(30-3)12-14-21/h8-14,19H,4-7,15-18H2,1-3H3
InChIKeyLTIQLTKYQOZBRU-UHFFFAOYSA-N
MW495.73 g/mol
LogP5.93
Rot. Bonds11

About 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359551) has the molecular formula C24H33NO4S3 and a molecular weight of 495.73 g/mol. Its IUPAC name is 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359551
Molecular FormulaC24H33NO4S3
Molecular Weight495.73 g/mol
Exact Mass495.16
IUPAC Name4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCOCC1CN(CCCC)S(=O)(=O)c2c(cccc2Sc2ccc(SC)cc2)O1
InChIInChI=1S/C24H33NO4S3/c1-4-6-15-25-17-19(18-28-16-7-5-2)29-22-9-8-10-23(24(22)32(25,26)27)31-21-13-11-20(30-3)12-14-21/h8-14,19H,4-7,15-18H2,1-3H3
InChIKeyLTIQLTKYQOZBRU-UHFFFAOYSA-N
XLogP5.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359551) is 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCOCC1CN(CCCC)S(=O)(=O)c2c(cccc2Sc2ccc(SC)cc2)O1.
What is the InChIKey of 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is LTIQLTKYQOZBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4S3/c1-4-6-15-25-17-19(18-28-16-7-5-2)29-22-9-8-10-23(24(22)32(25,26)27)31-21-13-11-20(30-3)12-14-21/h8-14,19H,4-7,15-18H2,1-3H3.
What are the key properties of 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 495.73 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butoxymethyl)-2-butyl-9-(4-methylsulfanylphenyl)sulfanyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).