3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate

C15H20INO5S — CID 146430814

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate
SMILESCc1ccc(I)c(O)c1C(=O)OCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C15H20INO5S/c1-11-3-4-12(16)14(18)13(11)15(19)22-8-2-5-17-6-9-23(20,21)10-7-17/h3-4,18H,2,5-10H2,1H3
InChIKeyFRPUNUDHOKDGBQ-UHFFFAOYSA-N
MW453.30 g/mol
LogP1.58
Rot. Bonds5

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate

3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate (PubChem CID 146430814) has the molecular formula C15H20INO5S and a molecular weight of 453.30 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate
PubChem CID146430814
Molecular FormulaC15H20INO5S
Molecular Weight453.30 g/mol
Exact Mass453.01
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate
SMILESCc1ccc(I)c(O)c1C(=O)OCCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C15H20INO5S/c1-11-3-4-12(16)14(18)13(11)15(19)22-8-2-5-17-6-9-23(20,21)10-7-17/h3-4,18H,2,5-10H2,1H3
InChIKeyFRPUNUDHOKDGBQ-UHFFFAOYSA-N
XLogP1.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate (CID 146430814) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate is Cc1ccc(I)c(O)c1C(=O)OCCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate?
The InChIKey is FRPUNUDHOKDGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO5S/c1-11-3-4-12(16)14(18)13(11)15(19)22-8-2-5-17-6-9-23(20,21)10-7-17/h3-4,18H,2,5-10H2,1H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate?
3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate has a molecular weight of 453.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl 2-hydroxy-3-iodo-6-methylbenzoate is sourced from PubChem (CID 146430814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).