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

C17H17NO5S2 — CID 72714339

IUPACmethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H17NO5S2/c1-22-17(19)18-12-2-4-13(5-3-12)23-14-6-8-16(9-7-14)25(20,21)11-15-10-24-15/h2-9,15H,10-11H2,1H3,(H,18,19)
InChIKeyNKVKCTYTQNQNIH-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.55
Rot. Bonds6

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

methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate (PubChem CID 72714339) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
PubChem CID72714339
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Namemethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H17NO5S2/c1-22-17(19)18-12-2-4-13(5-3-12)23-14-6-8-16(9-7-14)25(20,21)11-15-10-24-15/h2-9,15H,10-11H2,1H3,(H,18,19)
InChIKeyNKVKCTYTQNQNIH-UHFFFAOYSA-N
XLogP3.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.55
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 methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate?
The IUPAC name of methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate (CID 72714339) is methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate is COC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate?
The InChIKey is NKVKCTYTQNQNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-22-17(19)18-12-2-4-13(5-3-12)23-14-6-8-16(9-7-14)25(20,21)11-15-10-24-15/h2-9,15H,10-11H2,1H3,(H,18,19).
What are the key properties of methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate?
methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate is sourced from PubChem (CID 72714339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).