hexadecyl [(4-methylphenyl)disulfanyl]formate

C24H40O2S2 — CID 88807366

IUPAChexadecyl [(4-methylphenyl)disulfanyl]formate
SMILESCCCCCCCCCCCCCCCCOC(=O)SSc1ccc(C)cc1
InChIInChI=1S/C24H40O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-24(25)28-27-23-19-17-22(2)18-20-23/h17-20H,3-16,21H2,1-2H3
InChIKeyTYDIMHKDRZWVLM-UHFFFAOYSA-N
MW424.72 g/mol
LogP9.35
Rot. Bonds17

About hexadecyl [(4-methylphenyl)disulfanyl]formate

hexadecyl [(4-methylphenyl)disulfanyl]formate (PubChem CID 88807366) has the molecular formula C24H40O2S2 and a molecular weight of 424.72 g/mol. Its IUPAC name is hexadecyl [(4-methylphenyl)disulfanyl]formate.

Molecular Properties

Compound Namehexadecyl [(4-methylphenyl)disulfanyl]formate
PubChem CID88807366
Molecular FormulaC24H40O2S2
Molecular Weight424.72 g/mol
Exact Mass424.25
IUPAC Namehexadecyl [(4-methylphenyl)disulfanyl]formate
SMILESCCCCCCCCCCCCCCCCOC(=O)SSc1ccc(C)cc1
InChIInChI=1S/C24H40O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-24(25)28-27-23-19-17-22(2)18-20-23/h17-20H,3-16,21H2,1-2H3
InChIKeyTYDIMHKDRZWVLM-UHFFFAOYSA-N
XLogP9.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.72
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triacontyl 4-methylbenzoate
CID 151561667
butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate;toluene
CID 175484782
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
1-O-[2-(4-methylphenyl)sulfanylethyl] 4-O-octyl 2-methylidenebutanedioate
CID 155259679
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
nonyl 2-(4-methylphenyl)benzoate
CID 90306403

Frequently Asked Questions

What is the IUPAC name of hexadecyl [(4-methylphenyl)disulfanyl]formate?
The IUPAC name of hexadecyl [(4-methylphenyl)disulfanyl]formate (CID 88807366) is hexadecyl [(4-methylphenyl)disulfanyl]formate.
What is the SMILES notation for hexadecyl [(4-methylphenyl)disulfanyl]formate?
The canonical SMILES for hexadecyl [(4-methylphenyl)disulfanyl]formate is CCCCCCCCCCCCCCCCOC(=O)SSc1ccc(C)cc1.
What is the InChIKey of hexadecyl [(4-methylphenyl)disulfanyl]formate?
The InChIKey is TYDIMHKDRZWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-24(25)28-27-23-19-17-22(2)18-20-23/h17-20H,3-16,21H2,1-2H3.
What are the key properties of hexadecyl [(4-methylphenyl)disulfanyl]formate?
hexadecyl [(4-methylphenyl)disulfanyl]formate has a molecular weight of 424.72 g/mol, XLogP of 9.35, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl [(4-methylphenyl)disulfanyl]formate is sourced from PubChem (CID 88807366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).