1-oxo-N-prop-2-ynoxythian-4-amine

C8H13NO2S — CID 130857194

IUPAC1-oxo-N-prop-2-ynoxythian-4-amine
SMILESC#CCONC1CCS(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-2-5-11-9-8-3-6-12(10)7-4-8/h1,8-9H,3-7H2
InChIKeyVBCGURJSJNVXAO-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.05
Rot. Bonds3

About 1-oxo-N-prop-2-ynoxythian-4-amine

1-oxo-N-prop-2-ynoxythian-4-amine (PubChem CID 130857194) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-oxo-N-prop-2-ynoxythian-4-amine.

Molecular Properties

Compound Name1-oxo-N-prop-2-ynoxythian-4-amine
PubChem CID130857194
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-oxo-N-prop-2-ynoxythian-4-amine
SMILESC#CCONC1CCS(=O)CC1
InChIInChI=1S/C8H13NO2S/c1-2-5-11-9-8-3-6-12(10)7-4-8/h1,8-9H,3-7H2
InChIKeyVBCGURJSJNVXAO-UHFFFAOYSA-N
XLogP0.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-ynoxycyclopentanamine
CID 130671422
3,5-dimethyl-N-prop-2-ynoxycyclohexan-1-amine
CID 130674258
tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
CID 131181510
ethane;N-methyl-1-oxothian-4-amine
CID 144580685
tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate
CID 103264896
prop-2-ynyl N-cyclohexylsulfamate
CID 123876723
2,2,2-trifluoroethyl N-(1-oxothian-4-yl)carbamate
CID 104594560
1-cyclohexyl-3-(1-oxothian-4-yl)urea
CID 116657894
3,3-difluoro-N-prop-2-ynoxycyclopentane-1-carboxamide
CID 130611796
2-(cyclopropylamino)oxyacetamide
CID 103439345
2-[(1-oxothian-4-yl)amino]-N-pentan-3-ylpropanamide
CID 113479881
N-methoxy-4-prop-2-ynylcyclohexan-1-amine
CID 146667366

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-prop-2-ynoxythian-4-amine?
The IUPAC name of 1-oxo-N-prop-2-ynoxythian-4-amine (CID 130857194) is 1-oxo-N-prop-2-ynoxythian-4-amine.
What is the SMILES notation for 1-oxo-N-prop-2-ynoxythian-4-amine?
The canonical SMILES for 1-oxo-N-prop-2-ynoxythian-4-amine is C#CCONC1CCS(=O)CC1.
What is the InChIKey of 1-oxo-N-prop-2-ynoxythian-4-amine?
The InChIKey is VBCGURJSJNVXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-2-5-11-9-8-3-6-12(10)7-4-8/h1,8-9H,3-7H2.
What are the key properties of 1-oxo-N-prop-2-ynoxythian-4-amine?
1-oxo-N-prop-2-ynoxythian-4-amine has a molecular weight of 187.26 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-prop-2-ynoxythian-4-amine is sourced from PubChem (CID 130857194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).