(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride

C8H12ClNO5S — CID 129046033

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride
SMILESCc1oc(=O)oc1COC(=O)SCCN.Cl
InChIInChI=1S/C8H11NO5S.ClH/c1-5-6(14-7(10)13-5)4-12-8(11)15-3-2-9;/h2-4,9H2,1H3;1H
InChIKeyKWABFTVSDDZVEQ-UHFFFAOYSA-N
MW269.71 g/mol
LogP1.29
Rot. Bonds4

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride (PubChem CID 129046033) has the molecular formula C8H12ClNO5S and a molecular weight of 269.71 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride
PubChem CID129046033
Molecular FormulaC8H12ClNO5S
Molecular Weight269.71 g/mol
Exact Mass269.01
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride
SMILESCc1oc(=O)oc1COC(=O)SCCN.Cl
InChIInChI=1S/C8H11NO5S.ClH/c1-5-6(14-7(10)13-5)4-12-8(11)15-3-2-9;/h2-4,9H2,1H3;1H
InChIKeyKWABFTVSDDZVEQ-UHFFFAOYSA-N
XLogP1.29
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
CID 142436120
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-methylcarbamate
CID 70670865
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
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
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 prop-2-enoate
CID 141202995
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-aminocyclobutane-1-carboxylate
CID 156835465
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
methyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299838
tert-butyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299841

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride (CID 129046033) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride is Cc1oc(=O)oc1COC(=O)SCCN.Cl.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride?
The InChIKey is KWABFTVSDDZVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S.ClH/c1-5-6(14-7(10)13-5)4-12-8(11)15-3-2-9;/h2-4,9H2,1H3;1H.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride has a molecular weight of 269.71 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride is sourced from PubChem (CID 129046033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).