O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate

C9H15NO3S2 — CID 43827882

IUPACO-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESC=CCOC(=S)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO3S2/c1-2-4-13-9(14)10-6-8-3-5-15(11,12)7-8/h2,8H,1,3-7H2,(H,10,14)
InChIKeyFNUVRMYSEFFVHT-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.50
Rot. Bonds4

About O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate

O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (PubChem CID 43827882) has the molecular formula C9H15NO3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
PubChem CID43827882
Molecular FormulaC9H15NO3S2
Molecular Weight249.36 g/mol
Exact Mass249.05
IUPAC NameO-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
SMILESC=CCOC(=S)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO3S2/c1-2-4-13-9(14)10-6-8-3-5-15(11,12)7-8/h2,8H,1,3-7H2,(H,10,14)
InChIKeyFNUVRMYSEFFVHT-UHFFFAOYSA-N
XLogP0.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-dodecyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 43828451
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
6-[(1,1-dioxothiolan-3-yl)methylcarbamoyloxy]hexyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 43828162
2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285118
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 115578358
1-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 80589592
O-(3-chlorophenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566946
O-(3-methoxyphenyl) N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate
CID 102566969
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
2-carbamothioyl-N-[(1,1-dioxothiolan-3-yl)methyl]butanamide
CID 62131441
2-methylpropyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamodithioate
CID 43828498

Frequently Asked Questions

What is the IUPAC name of O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The IUPAC name of O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate (CID 43827882) is O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate.
What is the SMILES notation for O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The canonical SMILES for O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate is C=CCOC(=S)NCC1CCS(=O)(=O)C1.
What is the InChIKey of O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
The InChIKey is FNUVRMYSEFFVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S2/c1-2-4-13-9(14)10-6-8-3-5-15(11,12)7-8/h2,8H,1,3-7H2,(H,10,14).
What are the key properties of O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate?
O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate has a molecular weight of 249.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-prop-2-enyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamothioate is sourced from PubChem (CID 43827882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).