3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite

C19H26O3S — CID 57229933

IUPAC3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite
SMILESCC(C)Cc1ccc(OS(=O)OCC#CC2CCCCC2)cc1
InChIInChI=1S/C19H26O3S/c1-16(2)15-18-10-12-19(13-11-18)22-23(20)21-14-6-9-17-7-4-3-5-8-17/h10-13,16-17H,3-5,7-8,14-15H2,1-2H3
InChIKeyHAYMTIMOXBIDNW-UHFFFAOYSA-N
MW334.48 g/mol
LogP4.44
Rot. Bonds6

About 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite

3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite (PubChem CID 57229933) has the molecular formula C19H26O3S and a molecular weight of 334.48 g/mol. Its IUPAC name is 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite.

Molecular Properties

Compound Name3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite
PubChem CID57229933
Molecular FormulaC19H26O3S
Molecular Weight334.48 g/mol
Exact Mass334.16
IUPAC Name3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite
SMILESCC(C)Cc1ccc(OS(=O)OCC#CC2CCCCC2)cc1
InChIInChI=1S/C19H26O3S/c1-16(2)15-18-10-12-19(13-11-18)22-23(20)21-14-6-9-17-7-4-3-5-8-17/h10-13,16-17H,3-5,7-8,14-15H2,1-2H3
InChIKeyHAYMTIMOXBIDNW-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite?
The IUPAC name of 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite (CID 57229933) is 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite.
What is the SMILES notation for 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite?
The canonical SMILES for 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite is CC(C)Cc1ccc(OS(=O)OCC#CC2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite?
The InChIKey is HAYMTIMOXBIDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O3S/c1-16(2)15-18-10-12-19(13-11-18)22-23(20)21-14-6-9-17-7-4-3-5-8-17/h10-13,16-17H,3-5,7-8,14-15H2,1-2H3.
What are the key properties of 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite?
3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite has a molecular weight of 334.48 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylprop-2-ynyl [4-(2-methylpropyl)phenyl] sulfite is sourced from PubChem (CID 57229933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).