(1,1-dioxothiolan-3-yl)carbamic acid

C5H9NO4S — CID 4621170

IUPAC(1,1-dioxothiolan-3-yl)carbamic acid
SMILESO=C(O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c7-5(8)6-4-1-2-11(9,10)3-4/h4,6H,1-3H2,(H,7,8)
InChIKeyXMUKJNAQYJHHBM-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.56
Rot. Bonds1

About (1,1-dioxothiolan-3-yl)carbamic acid

(1,1-dioxothiolan-3-yl)carbamic acid (PubChem CID 4621170) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)carbamic acid.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)carbamic acid
PubChem CID4621170
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(1,1-dioxothiolan-3-yl)carbamic acid
SMILESO=C(O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c7-5(8)6-4-1-2-11(9,10)3-4/h4,6H,1-3H2,(H,7,8)
InChIKeyXMUKJNAQYJHHBM-UHFFFAOYSA-N
XLogP-0.56
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)carbamic acid?
The IUPAC name of (1,1-dioxothiolan-3-yl)carbamic acid (CID 4621170) is (1,1-dioxothiolan-3-yl)carbamic acid.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)carbamic acid?
The canonical SMILES for (1,1-dioxothiolan-3-yl)carbamic acid is O=C(O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)carbamic acid?
The InChIKey is XMUKJNAQYJHHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c7-5(8)6-4-1-2-11(9,10)3-4/h4,6H,1-3H2,(H,7,8).
What are the key properties of (1,1-dioxothiolan-3-yl)carbamic acid?
(1,1-dioxothiolan-3-yl)carbamic acid has a molecular weight of 179.20 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)carbamic acid is sourced from PubChem (CID 4621170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).