sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane

C12H16NNaO4S2 — CID 88768573

IUPACsodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc2c(c1)N(CCOS(=O)([O-])=S)[C@@H](C)CO2.[Na+]
InChIInChI=1S/C12H17NO4S2.Na/c1-9-3-4-12-11(7-9)13(10(2)8-16-12)5-6-17-19(14,15)18;/h3-4,7,10H,5-6,8H2,1-2H3,(H,14,15,18);/q;+1/p-1/t10-;/m0./s1
InChIKeyIAYQPJJCBCNULH-PPHPATTJSA-M
MW325.39 g/mol
LogP-1.61
Rot. Bonds4

About sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane

sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane (PubChem CID 88768573) has the molecular formula C12H16NNaO4S2 and a molecular weight of 325.39 g/mol. Its IUPAC name is sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Namesodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane
PubChem CID88768573
Molecular FormulaC12H16NNaO4S2
Molecular Weight325.39 g/mol
Exact Mass325.04
IUPAC Namesodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane
SMILESCc1ccc2c(c1)N(CCOS(=O)([O-])=S)[C@@H](C)CO2.[Na+]
InChIInChI=1S/C12H17NO4S2.Na/c1-9-3-4-12-11(7-9)13(10(2)8-16-12)5-6-17-19(14,15)18;/h3-4,7,10H,5-6,8H2,1-2H3,(H,14,15,18);/q;+1/p-1/t10-;/m0./s1
InChIKeyIAYQPJJCBCNULH-PPHPATTJSA-M
XLogP-1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane (CID 88768573) is sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane is Cc1ccc2c(c1)N(CCOS(=O)([O-])=S)[C@@H](C)CO2.[Na+].
What is the InChIKey of sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is IAYQPJJCBCNULH-PPHPATTJSA-M. The full InChI is InChI=1S/C12H17NO4S2.Na/c1-9-3-4-12-11(7-9)13(10(2)8-16-12)5-6-17-19(14,15)18;/h3-4,7,10H,5-6,8H2,1-2H3,(H,14,15,18);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane?
sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 325.39 g/mol, XLogP of -1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(3S)-3,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethoxy-oxido-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 88768573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).