2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate

C13H15NO7S2 — CID 162471617

IUPAC2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO7S2/c1-10(15)19-6-8-22-23-9-7-20-13(16)21-12-4-2-11(3-5-12)14(17)18/h2-5H,6-9H2,1H3
InChIKeySQXVAUNQYNCDHC-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.05
Rot. Bonds9

About 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate

2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate (PubChem CID 162471617) has the molecular formula C13H15NO7S2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
PubChem CID162471617
Molecular FormulaC13H15NO7S2
Molecular Weight361.40 g/mol
Exact Mass361.03
IUPAC Name2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
SMILESCC(=O)OCCSSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO7S2/c1-10(15)19-6-8-22-23-9-7-20-13(16)21-12-4-2-11(3-5-12)14(17)18/h2-5H,6-9H2,1H3
InChIKeySQXVAUNQYNCDHC-UHFFFAOYSA-N
XLogP3.05
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
decyl (4-nitrophenyl) carbonate
CID 139808256
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate?
The IUPAC name of 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate (CID 162471617) is 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate.
What is the SMILES notation for 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate?
The canonical SMILES for 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate is CC(=O)OCCSSCCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate?
The InChIKey is SQXVAUNQYNCDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7S2/c1-10(15)19-6-8-22-23-9-7-20-13(16)21-12-4-2-11(3-5-12)14(17)18/h2-5H,6-9H2,1H3.
What are the key properties of 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate?
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate has a molecular weight of 361.40 g/mol, XLogP of 3.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate is sourced from PubChem (CID 162471617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).