[2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate

C17H17ClO3S — CID 139630077

IUPAC[2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(CSCc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C17H17ClO3S/c1-12-3-5-13(6-4-12)10-22-11-14-7-8-16(15(18)9-14)21-17(19)20-2/h3-9H,10-11H2,1-2H3
InChIKeyOXRPAKQRFPWUBL-UHFFFAOYSA-N
MW336.84 g/mol
LogP5.23
Rot. Bonds5

About [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate

[2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate (PubChem CID 139630077) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate
PubChem CID139630077
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name[2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(CSCc2ccc(C)cc2)cc1Cl
InChIInChI=1S/C17H17ClO3S/c1-12-3-5-13(6-4-12)10-22-11-14-7-8-16(15(18)9-14)21-17(19)20-2/h3-9H,10-11H2,1-2H3
InChIKeyOXRPAKQRFPWUBL-UHFFFAOYSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.84
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate?
The IUPAC name of [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate (CID 139630077) is [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate.
What is the SMILES notation for [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate?
The canonical SMILES for [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate is COC(=O)Oc1ccc(CSCc2ccc(C)cc2)cc1Cl.
What is the InChIKey of [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate?
The InChIKey is OXRPAKQRFPWUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-12-3-5-13(6-4-12)10-22-11-14-7-8-16(15(18)9-14)21-17(19)20-2/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate?
[2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate has a molecular weight of 336.84 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(4-methylphenyl)methylsulfanylmethyl]phenyl] methyl carbonate is sourced from PubChem (CID 139630077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).