[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate

C16H23NO5S2 — CID 174178879

IUPAC[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate
SMILESCCSSC(C)(C)CC(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO5S2/c1-6-23-24-16(4,5)11-15(2,3)22-14(18)21-13-9-7-12(8-10-13)17(19)20/h7-10H,6,11H2,1-5H3
InChIKeyPSSBHSKYTYRRNW-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.46
Rot. Bonds8

About [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate

[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate (PubChem CID 174178879) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate
PubChem CID174178879
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate
SMILESCCSSC(C)(C)CC(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H23NO5S2/c1-6-23-24-16(4,5)11-15(2,3)22-14(18)21-13-9-7-12(8-10-13)17(19)20/h7-10H,6,11H2,1-5H3
InChIKeyPSSBHSKYTYRRNW-UHFFFAOYSA-N
XLogP5.46
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl] (4-nitrophenyl) carbonate
CID 54541945
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
(1,1-diethoxy-2-methylpropan-2-yl) (4-nitrophenyl) carbonate
CID 71315983
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] (4-nitrophenyl) carbonate
CID 45038528
[3-methyl-1-(2-methylbutan-2-yloxy)pentan-3-yl] (4-nitrophenyl) carbonate
CID 130394501
2-[2-(2-hydroxyethylsulfanyl)propan-2-ylsulfanyl]ethyl (4-nitrophenyl) carbonate
CID 176904897
[2-methyl-2-[(1-methylpyridin-1-ium-4-yl)disulfanyl]propyl] (4-nitrophenyl) carbonate
CID 129070841
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617
tert-butyl 2-methylidene-3-(4-nitrophenoxy)carbonyloxybutanoate
CID 178152958
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate (CID 174178879) is [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate is CCSSC(C)(C)CC(C)(C)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate?
The InChIKey is PSSBHSKYTYRRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-6-23-24-16(4,5)11-15(2,3)22-14(18)21-13-9-7-12(8-10-13)17(19)20/h7-10H,6,11H2,1-5H3.
What are the key properties of [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate?
[4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate has a molecular weight of 373.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethyldisulfanyl)-2,4-dimethylpentan-2-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 174178879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).