[4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate

C18H19NO5S — CID 3950346

IUPAC[4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate
SMILESCOc1ccc(-c2ccc(OC(=O)NC3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C18H19NO5S/c1-23-16-6-2-13(3-7-16)14-4-8-17(9-5-14)24-18(20)19-15-10-11-25(21,22)12-15/h2-9,15H,10-12H2,1H3,(H,19,20)
InChIKeyPKGHZMWLENDTNT-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.64
Rot. Bonds4

About [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate

[4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate (PubChem CID 3950346) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate
PubChem CID3950346
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate
SMILESCOc1ccc(-c2ccc(OC(=O)NC3CCS(=O)(=O)C3)cc2)cc1
InChIInChI=1S/C18H19NO5S/c1-23-16-6-2-13(3-7-16)14-4-8-17(9-5-14)24-18(20)19-15-10-11-25(21,22)12-15/h2-9,15H,10-12H2,1H3,(H,19,20)
InChIKeyPKGHZMWLENDTNT-UHFFFAOYSA-N
XLogP2.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate (CID 3950346) is [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate is COc1ccc(-c2ccc(OC(=O)NC3CCS(=O)(=O)C3)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate?
The InChIKey is PKGHZMWLENDTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-23-16-6-2-13(3-7-16)14-4-8-17(9-5-14)24-18(20)19-15-10-11-25(21,22)12-15/h2-9,15H,10-12H2,1H3,(H,19,20).
What are the key properties of [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate?
[4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate has a molecular weight of 361.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] N-(1,1-dioxothiolan-3-yl)carbamate is sourced from PubChem (CID 3950346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).