dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate

C24H24O5S2 — CID 118729111

IUPACdithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate
SMILESCOc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)cc1
InChIInChI=1S/C24H24O5S2/c1-27-21-13-11-19(12-14-21)23(25)28-15-5-3-2-4-6-18-7-9-20(10-8-18)24(26)29-22-16-30-31-17-22/h7-14,22H,2-3,5,15-17H2,1H3
InChIKeyYHHDGRQPZAIHTE-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.99
Rot. Bonds8

About dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate

dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate (PubChem CID 118729111) has the molecular formula C24H24O5S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate.

Molecular Properties

Compound Namedithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate
PubChem CID118729111
Molecular FormulaC24H24O5S2
Molecular Weight456.59 g/mol
Exact Mass456.11
IUPAC Namedithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate
SMILESCOc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)cc1
InChIInChI=1S/C24H24O5S2/c1-27-21-13-11-19(12-14-21)23(25)28-15-5-3-2-4-6-18-7-9-20(10-8-18)24(26)29-22-16-30-31-17-22/h7-14,22H,2-3,5,15-17H2,1H3
InChIKeyYHHDGRQPZAIHTE-UHFFFAOYSA-N
XLogP4.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
5-bromopentyl 4-methoxybenzoate
CID 164687331
icosyl 4-methoxybenzoate
CID 71438594
hex-3-ynyl 4-methoxybenzoate
CID 122365830
11-acetylsulfanylundecyl 4-methoxybenzoate
CID 56605061
1-(7-iodohept-1-ynyl)-4-methoxybenzene
CID 102309739
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
5-(4-methoxyphenyl)pent-4-ynamide
CID 125493873
[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate
CID 102155991
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
1-O-hexyl 4-O-tridec-2-ynyl benzene-1,4-dicarboxylate
CID 91737084
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373

Frequently Asked Questions

What is the IUPAC name of dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate?
The IUPAC name of dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate (CID 118729111) is dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate.
What is the SMILES notation for dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate?
The canonical SMILES for dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate is COc1ccc(C(=O)OCCCCC#Cc2ccc(C(=O)OC3CSSC3)cc2)cc1.
What is the InChIKey of dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate?
The InChIKey is YHHDGRQPZAIHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5S2/c1-27-21-13-11-19(12-14-21)23(25)28-15-5-3-2-4-6-18-7-9-20(10-8-18)24(26)29-22-16-30-31-17-22/h7-14,22H,2-3,5,15-17H2,1H3.
What are the key properties of dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate?
dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate has a molecular weight of 456.59 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate is sourced from PubChem (CID 118729111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).