6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate

C27H37N3O3S2 — CID 174261108

IUPAC6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate
SMILESCc1ccc(O)c(-n2nc3ccc(SCCCCCCOC(=O)C(C)(S)CC(C)(C)C)cc3n2)c1
InChIInChI=1S/C27H37N3O3S2/c1-19-10-13-24(31)23(16-19)30-28-21-12-11-20(17-22(21)29-30)35-15-9-7-6-8-14-33-25(32)27(5,34)18-26(2,3)4/h10-13,16-17,31,34H,6-9,14-15,18H2,1-5H3
InChIKeyLPMDXHSHNQMKAG-UHFFFAOYSA-N
MW515.75 g/mol
LogP6.75
Rot. Bonds11

About 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate

6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate (PubChem CID 174261108) has the molecular formula C27H37N3O3S2 and a molecular weight of 515.75 g/mol. Its IUPAC name is 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate.

Molecular Properties

Compound Name6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate
PubChem CID174261108
Molecular FormulaC27H37N3O3S2
Molecular Weight515.75 g/mol
Exact Mass515.23
IUPAC Name6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate
SMILESCc1ccc(O)c(-n2nc3ccc(SCCCCCCOC(=O)C(C)(S)CC(C)(C)C)cc3n2)c1
InChIInChI=1S/C27H37N3O3S2/c1-19-10-13-24(31)23(16-19)30-28-21-12-11-20(17-22(21)29-30)35-15-9-7-6-8-14-33-25(32)27(5,34)18-26(2,3)4/h10-13,16-17,31,34H,6-9,14-15,18H2,1-5H3
InChIKeyLPMDXHSHNQMKAG-UHFFFAOYSA-N
XLogP6.75
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate?
The IUPAC name of 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate (CID 174261108) is 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate.
What is the SMILES notation for 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate?
The canonical SMILES for 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate is Cc1ccc(O)c(-n2nc3ccc(SCCCCCCOC(=O)C(C)(S)CC(C)(C)C)cc3n2)c1.
What is the InChIKey of 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate?
The InChIKey is LPMDXHSHNQMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S2/c1-19-10-13-24(31)23(16-19)30-28-21-12-11-20(17-22(21)29-30)35-15-9-7-6-8-14-33-25(32)27(5,34)18-26(2,3)4/h10-13,16-17,31,34H,6-9,14-15,18H2,1-5H3.
What are the key properties of 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate?
6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate has a molecular weight of 515.75 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylhexyl 2,4,4-trimethyl-2-sulfanylpentanoate is sourced from PubChem (CID 174261108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).