(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate

C25H34F3NO5S3 — CID 130362375

IUPAC(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1
InChIInChI=1S/C25H34F3NO5S3/c1-4-6-13-24(14-7-5-2)17-29(19-11-9-8-10-12-19)20-15-22(35-3)21(16-23(20)36(30,31)18-24)34-37(32,33)25(26,27)28/h8-12,15-16,30-31H,4-7,13-14,17-18H2,1-3H3
InChIKeyAHALFFYVLDTQAQ-UHFFFAOYSA-N
MW581.74 g/mol
LogP8.26
Rot. Bonds10

About (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate

(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate (PubChem CID 130362375) has the molecular formula C25H34F3NO5S3 and a molecular weight of 581.74 g/mol. Its IUPAC name is (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
PubChem CID130362375
Molecular FormulaC25H34F3NO5S3
Molecular Weight581.74 g/mol
Exact Mass581.16
IUPAC Name(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate
SMILESCCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1
InChIInChI=1S/C25H34F3NO5S3/c1-4-6-13-24(14-7-5-2)17-29(19-11-9-8-10-12-19)20-15-22(35-3)21(16-23(20)36(30,31)18-24)34-37(32,33)25(26,27)28/h8-12,15-16,30-31H,4-7,13-14,17-18H2,1-3H3
InChIKeyAHALFFYVLDTQAQ-UHFFFAOYSA-N
XLogP8.26
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate?
The IUPAC name of (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate (CID 130362375) is (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate?
The canonical SMILES for (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate is CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OS(=O)(=O)C(F)(F)F)cc2S(O)(O)C1.
What is the InChIKey of (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate?
The InChIKey is AHALFFYVLDTQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3NO5S3/c1-4-6-13-24(14-7-5-2)17-29(19-11-9-8-10-12-19)20-15-22(35-3)21(16-23(20)36(30,31)18-24)34-37(32,33)25(26,27)28/h8-12,15-16,30-31H,4-7,13-14,17-18H2,1-3H3.
What are the key properties of (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate?
(3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate has a molecular weight of 581.74 g/mol, XLogP of 8.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dibutyl-1,1-dihydroxy-7-methylsulfanyl-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl) trifluoromethanesulfonate is sourced from PubChem (CID 130362375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).