[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate

C19H21NO5S2 — CID 72714334

IUPAC[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate
SMILESCCCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C19H21NO5S2/c1-2-11-20-19(21)25-16-5-3-14(4-6-16)24-15-7-9-18(10-8-15)27(22,23)13-17-12-26-17/h3-10,17H,2,11-13H2,1H3,(H,20,21)
InChIKeyVFVIUYYQHAEKJX-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.87
Rot. Bonds8

About [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate

[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate (PubChem CID 72714334) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate.

Molecular Properties

Compound Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate
PubChem CID72714334
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate
SMILESCCCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C19H21NO5S2/c1-2-11-20-19(21)25-16-5-3-14(4-6-16)24-15-7-9-18(10-8-15)27(22,23)13-17-12-26-17/h3-10,17H,2,11-13H2,1H3,(H,20,21)
InChIKeyVFVIUYYQHAEKJX-UHFFFAOYSA-N
XLogP3.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate?
The IUPAC name of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate (CID 72714334) is [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate.
What is the SMILES notation for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate?
The canonical SMILES for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate is CCCNC(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate?
The InChIKey is VFVIUYYQHAEKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-2-11-20-19(21)25-16-5-3-14(4-6-16)24-15-7-9-18(10-8-15)27(22,23)13-17-12-26-17/h3-10,17H,2,11-13H2,1H3,(H,20,21).
What are the key properties of [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate?
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate has a molecular weight of 407.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] N-propylcarbamate is sourced from PubChem (CID 72714334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).