(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate

C17H18N2O6S4 — CID 102213790

IUPAC(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
SMILESCc1ccc(NC(=O)OCC2CSC(=S)O2)cc1NC(=O)OCC1CSC(=S)O1
InChIInChI=1S/C17H18N2O6S4/c1-9-2-3-10(18-14(20)22-5-11-7-28-16(26)24-11)4-13(9)19-15(21)23-6-12-8-29-17(27)25-12/h2-4,11-12H,5-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyDNOQLXWXANWUIC-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.93
Rot. Bonds6

About (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate

(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate (PubChem CID 102213790) has the molecular formula C17H18N2O6S4 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
PubChem CID102213790
Molecular FormulaC17H18N2O6S4
Molecular Weight474.61 g/mol
Exact Mass474.00
IUPAC Name(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate
SMILESCc1ccc(NC(=O)OCC2CSC(=S)O2)cc1NC(=O)OCC1CSC(=S)O1
InChIInChI=1S/C17H18N2O6S4/c1-9-2-3-10(18-14(20)22-5-11-7-28-16(26)24-11)4-13(9)19-15(21)23-6-12-8-29-17(27)25-12/h2-4,11-12H,5-8H2,1H3,(H,18,20)(H,19,21)
InChIKeyDNOQLXWXANWUIC-UHFFFAOYSA-N
XLogP3.93
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate?
The IUPAC name of (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate (CID 102213790) is (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate?
The canonical SMILES for (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate is Cc1ccc(NC(=O)OCC2CSC(=S)O2)cc1NC(=O)OCC1CSC(=S)O1.
What is the InChIKey of (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate?
The InChIKey is DNOQLXWXANWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S4/c1-9-2-3-10(18-14(20)22-5-11-7-28-16(26)24-11)4-13(9)19-15(21)23-6-12-8-29-17(27)25-12/h2-4,11-12H,5-8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate?
(2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate has a molecular weight of 474.61 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1,3-oxathiolan-5-yl)methyl N-[2-methyl-5-[(2-sulfanylidene-1,3-oxathiolan-5-yl)methoxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 102213790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).