[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate

C21H18O3S — CID 67797806

IUPAC[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C21H18O3S/c22-21(23-19-9-5-2-6-10-19)24-20-13-11-18(12-14-20)16-25-15-17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKeyGMUKXWHISPTUFH-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.70
Rot. Bonds6

About [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate

[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate (PubChem CID 67797806) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate.

Molecular Properties

Compound Name[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
PubChem CID67797806
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Name[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate
SMILESO=C(Oc1ccccc1)Oc1ccc(CSCc2ccccc2)cc1
InChIInChI=1S/C21H18O3S/c22-21(23-19-9-5-2-6-10-19)24-20-13-11-18(12-14-20)16-25-15-17-7-3-1-4-8-17/h1-14H,15-16H2
InChIKeyGMUKXWHISPTUFH-UHFFFAOYSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate with MolForge

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

Launch Full Analysis

Related Compounds

[4-(benzylsulfanylmethyl)phenyl] propanoate
CID 150328097
[4-[[4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]methylsulfanylmethyl]phenyl] 9H-fluoren-9-ylmethyl carbonate
CID 139714070
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
(4-fluorophenyl) phenyl carbonate
CID 555788
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
2-methylidene-4-(4-phenoxycarbonyloxyphenyl)butanoic acid
CID 122422891
diphenyl carbonate;ethane;molecular iodine
CID 159087497
[4-(benzylsulfanylmethyl)phenyl]oxidanium
CID 102123467
[4-(naphthalen-1-ylmethylsulfanylmethyl)phenyl] benzoate
CID 139900335
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
diphenyl carbonate;ethoxyethane
CID 67230205

Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate?
The IUPAC name of [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate (CID 67797806) is [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate.
What is the SMILES notation for [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate?
The canonical SMILES for [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate is O=C(Oc1ccccc1)Oc1ccc(CSCc2ccccc2)cc1.
What is the InChIKey of [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate?
The InChIKey is GMUKXWHISPTUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c22-21(23-19-9-5-2-6-10-19)24-20-13-11-18(12-14-20)16-25-15-17-7-3-1-4-8-17/h1-14H,15-16H2.
What are the key properties of [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate?
[4-(benzylsulfanylmethyl)phenyl] phenyl carbonate has a molecular weight of 350.44 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfanylmethyl)phenyl] phenyl carbonate is sourced from PubChem (CID 67797806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).