phenylsulfanylmethyl 4-tert-butylbenzoate

C18H20O2S — CID 102098413

IUPACphenylsulfanylmethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCSc2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-18(2,3)15-11-9-14(10-12-15)17(19)20-13-21-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
InChIKeyCZRDRFYCJZDJHQ-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.89
Rot. Bonds4

About phenylsulfanylmethyl 4-tert-butylbenzoate

phenylsulfanylmethyl 4-tert-butylbenzoate (PubChem CID 102098413) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is phenylsulfanylmethyl 4-tert-butylbenzoate.

Molecular Properties

Compound Namephenylsulfanylmethyl 4-tert-butylbenzoate
PubChem CID102098413
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Namephenylsulfanylmethyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCSc2ccccc2)cc1
InChIInChI=1S/C18H20O2S/c1-18(2,3)15-11-9-14(10-12-15)17(19)20-13-21-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
InChIKeyCZRDRFYCJZDJHQ-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenylsulfanylmethyl 4-tert-butylbenzoate?
The IUPAC name of phenylsulfanylmethyl 4-tert-butylbenzoate (CID 102098413) is phenylsulfanylmethyl 4-tert-butylbenzoate.
What is the SMILES notation for phenylsulfanylmethyl 4-tert-butylbenzoate?
The canonical SMILES for phenylsulfanylmethyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCSc2ccccc2)cc1.
What is the InChIKey of phenylsulfanylmethyl 4-tert-butylbenzoate?
The InChIKey is CZRDRFYCJZDJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-18(2,3)15-11-9-14(10-12-15)17(19)20-13-21-16-7-5-4-6-8-16/h4-12H,13H2,1-3H3.
What are the key properties of phenylsulfanylmethyl 4-tert-butylbenzoate?
phenylsulfanylmethyl 4-tert-butylbenzoate has a molecular weight of 300.42 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanylmethyl 4-tert-butylbenzoate is sourced from PubChem (CID 102098413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).