2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide

C10H15NO3S — CID 117268646

IUPAC2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide
SMILESC=C(CN=C=O)CC1CCCCS1(=O)=O
InChIInChI=1S/C10H15NO3S/c1-9(7-11-8-12)6-10-4-2-3-5-15(10,13)14/h10H,1-7H2
InChIKeySFLPGACZQMPNDS-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.24
Rot. Bonds4

About 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide

2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide (PubChem CID 117268646) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide
PubChem CID117268646
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide
SMILESC=C(CN=C=O)CC1CCCCS1(=O)=O
InChIInChI=1S/C10H15NO3S/c1-9(7-11-8-12)6-10-4-2-3-5-15(10,13)14/h10H,1-7H2
InChIKeySFLPGACZQMPNDS-UHFFFAOYSA-N
XLogP1.24
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride
CID 117266557
[(2R)-1,1-dioxothian-2-yl]methanol
CID 94865465
2-(1,1-dioxothian-2-yl)acetohydrazide
CID 84674346
1-[2-(1,1-dioxothian-2-yl)ethyl]cyclopentan-1-ol
CID 115073727
2-(6-isothiocyanatohexyl)thiane 1,1-dioxide
CID 146300424
3-[2-(isocyanatomethyl)prop-2-enyl]-1-propan-2-ylpyrrolidine
CID 117268316
N-[2-(1,1-dioxothian-2-yl)ethyl]-N-methylhydroxylamine
CID 105460990
2-(isocyanomethyl)thiane 1,1-dioxide
CID 117103151
N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519114
1-[2-(1,1-dioxothian-2-yl)ethyl]cyclopropan-1-ol
CID 115073563
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628

Frequently Asked Questions

What is the IUPAC name of 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide?
The IUPAC name of 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide (CID 117268646) is 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide is C=C(CN=C=O)CC1CCCCS1(=O)=O.
What is the InChIKey of 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide?
The InChIKey is SFLPGACZQMPNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-9(7-11-8-12)6-10-4-2-3-5-15(10,13)14/h10H,1-7H2.
What are the key properties of 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide?
2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide has a molecular weight of 229.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide is sourced from PubChem (CID 117268646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).