2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane

C19H22O2S3 — CID 88906304

IUPAC2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane
SMILESCOC(C)CSc1ccc(Sc2ccc(SCC3CO3)cc2)cc1
InChIInChI=1S/C19H22O2S3/c1-14(20-2)12-22-16-3-7-18(8-4-16)24-19-9-5-17(6-10-19)23-13-15-11-21-15/h3-10,14-15H,11-13H2,1-2H3
InChIKeyPGINVOQCVNDYDO-UHFFFAOYSA-N
MW378.58 g/mol
LogP5.46
Rot. Bonds9

About 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane

2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane (PubChem CID 88906304) has the molecular formula C19H22O2S3 and a molecular weight of 378.58 g/mol. Its IUPAC name is 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane
PubChem CID88906304
Molecular FormulaC19H22O2S3
Molecular Weight378.58 g/mol
Exact Mass378.08
IUPAC Name2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane
SMILESCOC(C)CSc1ccc(Sc2ccc(SCC3CO3)cc2)cc1
InChIInChI=1S/C19H22O2S3/c1-14(20-2)12-22-16-3-7-18(8-4-16)24-19-9-5-17(6-10-19)23-13-15-11-21-15/h3-10,14-15H,11-13H2,1-2H3
InChIKeyPGINVOQCVNDYDO-UHFFFAOYSA-N
XLogP5.46
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane 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 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane?
The IUPAC name of 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane (CID 88906304) is 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane.
What is the SMILES notation for 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane?
The canonical SMILES for 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane is COC(C)CSc1ccc(Sc2ccc(SCC3CO3)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane?
The InChIKey is PGINVOQCVNDYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S3/c1-14(20-2)12-22-16-3-7-18(8-4-16)24-19-9-5-17(6-10-19)23-13-15-11-21-15/h3-10,14-15H,11-13H2,1-2H3.
What are the key properties of 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane?
2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane has a molecular weight of 378.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2-methoxypropylsulfanyl)phenyl]sulfanylphenyl]sulfanylmethyl]oxirane is sourced from PubChem (CID 88906304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).