(2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid

C8H9NO3S — CID 122456936

IUPAC(2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid
SMILESC#CCN(C(=O)O)C1CCSC1=O
InChIInChI=1S/C8H9NO3S/c1-2-4-9(8(11)12)6-3-5-13-7(6)10/h1,6H,3-5H2,(H,11,12)
InChIKeyICWHJNDKRKRIBK-UHFFFAOYSA-N
MW199.23 g/mol
LogP0.63
Rot. Bonds2

About (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid

(2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid (PubChem CID 122456936) has the molecular formula C8H9NO3S and a molecular weight of 199.23 g/mol. Its IUPAC name is (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name(2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid
PubChem CID122456936
Molecular FormulaC8H9NO3S
Molecular Weight199.23 g/mol
Exact Mass199.03
IUPAC Name(2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid
SMILESC#CCN(C(=O)O)C1CCSC1=O
InChIInChI=1S/C8H9NO3S/c1-2-4-9(8(11)12)6-3-5-13-7(6)10/h1,6H,3-5H2,(H,11,12)
InChIKeyICWHJNDKRKRIBK-UHFFFAOYSA-N
XLogP0.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[cyclopentyl(prop-2-ynyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674293
4-[[cyclopropyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 122021913
2-oxothiane-3-carboxylic acid
CID 135172301
2-[cycloheptylmethyl(prop-2-ynyl)amino]acetic acid
CID 79287703
2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 79284180
(2R,5S)-5-[cyclopropylmethyl(prop-2-ynyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945558
N-(cyclopropylmethyl)-N-prop-2-ynylthiophene-3-carboxamide
CID 115532695
N-(cyclopropylmethyl)-N-prop-2-ynylthiadiazole-5-carboxamide
CID 115532473
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283394
propan-2-yl N-[(1R)-2,3-dihydro-1H-inden-1-yl]-N-prop-2-ynylcarbamate
CID 46189995
1-(cyclopropylmethyl)-3,3-dimethyl-1-prop-2-ynylurea
CID 115549872

Frequently Asked Questions

What is the IUPAC name of (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid?
The IUPAC name of (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid (CID 122456936) is (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid.
What is the SMILES notation for (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid?
The canonical SMILES for (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid is C#CCN(C(=O)O)C1CCSC1=O.
What is the InChIKey of (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid?
The InChIKey is ICWHJNDKRKRIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S/c1-2-4-9(8(11)12)6-3-5-13-7(6)10/h1,6H,3-5H2,(H,11,12).
What are the key properties of (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid?
(2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid has a molecular weight of 199.23 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxothiolan-3-yl)-prop-2-ynylcarbamic acid is sourced from PubChem (CID 122456936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).