2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid

C8H18N2O8S2 — CID 175788677

IUPAC2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid
SMILESCS(=O)(=O)CCNC(=O)O.CS(=O)(=O)CCOC(N)=O
InChIInChI=1S/2C4H9NO4S/c1-10(7,8)3-2-9-4(5)6;1-10(8,9)3-2-5-4(6)7/h2-3H2,1H3,(H2,5,6);5H,2-3H2,1H3,(H,6,7)
InChIKeyOWQOGEQIYFVKAP-UHFFFAOYSA-N
MW334.37 g/mol
LogP-1.58
Rot. Bonds6

About 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid

2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid (PubChem CID 175788677) has the molecular formula C8H18N2O8S2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid.

Molecular Properties

Compound Name2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid
PubChem CID175788677
Molecular FormulaC8H18N2O8S2
Molecular Weight334.37 g/mol
Exact Mass334.05
IUPAC Name2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid
SMILESCS(=O)(=O)CCNC(=O)O.CS(=O)(=O)CCOC(N)=O
InChIInChI=1S/2C4H9NO4S/c1-10(7,8)3-2-9-4(5)6;1-10(8,9)3-2-5-4(6)7/h2-3H2,1H3,(H2,5,6);5H,2-3H2,1H3,(H,6,7)
InChIKeyOWQOGEQIYFVKAP-UHFFFAOYSA-N
XLogP-1.58
TPSA169.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid?
The IUPAC name of 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid (CID 175788677) is 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid.
What is the SMILES notation for 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid?
The canonical SMILES for 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid is CS(=O)(=O)CCNC(=O)O.CS(=O)(=O)CCOC(N)=O.
What is the InChIKey of 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid?
The InChIKey is OWQOGEQIYFVKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9NO4S/c1-10(7,8)3-2-9-4(5)6;1-10(8,9)3-2-5-4(6)7/h2-3H2,1H3,(H2,5,6);5H,2-3H2,1H3,(H,6,7).
What are the key properties of 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid?
2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid has a molecular weight of 334.37 g/mol, XLogP of -1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl carbamate;2-methylsulfonylethylcarbamic acid is sourced from PubChem (CID 175788677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).