2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen

C12H17NO9S — CID 142436120

IUPAC2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
SMILESCC(=O)OCOC(=O)NCCSC(=O)OCc1oc(=O)oc1C.[H][H]
InChIInChI=1S/C12H15NO9S.H2/c1-7-9(22-11(16)21-7)5-18-12(17)23-4-3-13-10(15)20-6-19-8(2)14;/h3-6H2,1-2H3,(H,13,15);1H
InChIKeyFHTMEOFCQVCEAZ-UHFFFAOYSA-N
MW351.33 g/mol
LogP1.40
Rot. Bonds7

About 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen

2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen (PubChem CID 142436120) has the molecular formula C12H17NO9S and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen.

Molecular Properties

Compound Name2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
PubChem CID142436120
Molecular FormulaC12H17NO9S
Molecular Weight351.33 g/mol
Exact Mass351.06
IUPAC Name2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
SMILESCC(=O)OCOC(=O)NCCSC(=O)OCc1oc(=O)oc1C.[H][H]
InChIInChI=1S/C12H15NO9S.H2/c1-7-9(22-11(16)21-7)5-18-12(17)23-4-3-13-10(15)20-6-19-8(2)14;/h3-6H2,1-2H3,(H,13,15);1H
InChIKeyFHTMEOFCQVCEAZ-UHFFFAOYSA-N
XLogP1.40
TPSA134.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]ethylsulfanylformate;molecular hydrogen
CID 142436119
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride
CID 129046033
propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
CID 142436427
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-methylcarbamate
CID 70670865
propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
CID 142436245
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
acetic acid;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(cyclohexylmethyl)carbamate
CID 69176768
4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[(3-methylsulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate
CID 20720723
methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate
CID 142436429
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-acetyloxy-2-methylpropanoate
CID 162724657
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen?
The IUPAC name of 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen (CID 142436120) is 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen.
What is the SMILES notation for 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen?
The canonical SMILES for 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen is CC(=O)OCOC(=O)NCCSC(=O)OCc1oc(=O)oc1C.[H][H].
What is the InChIKey of 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen?
The InChIKey is FHTMEOFCQVCEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO9S.H2/c1-7-9(22-11(16)21-7)5-18-12(17)23-4-3-13-10(15)20-6-19-8(2)14;/h3-6H2,1-2H3,(H,13,15);1H.
What are the key properties of 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen?
2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen has a molecular weight of 351.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen is sourced from PubChem (CID 142436120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).