2-(isocyanomethyl)thiane 1,1-dioxide

C7H11NO2S — CID 117103151

IUPAC2-(isocyanomethyl)thiane 1,1-dioxide
SMILES[C-]#[N+]CC1CCCCS1(=O)=O
InChIInChI=1S/C7H11NO2S/c1-8-6-7-4-2-3-5-11(7,9)10/h7H,2-6H2
InChIKeyBNPKRWMPOCZIEP-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.87
Rot. Bonds1

About 2-(isocyanomethyl)thiane 1,1-dioxide

2-(isocyanomethyl)thiane 1,1-dioxide (PubChem CID 117103151) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 2-(isocyanomethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(isocyanomethyl)thiane 1,1-dioxide
PubChem CID117103151
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name2-(isocyanomethyl)thiane 1,1-dioxide
SMILES[C-]#[N+]CC1CCCCS1(=O)=O
InChIInChI=1S/C7H11NO2S/c1-8-6-7-4-2-3-5-11(7,9)10/h7H,2-6H2
InChIKeyBNPKRWMPOCZIEP-UHFFFAOYSA-N
XLogP0.87
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(isocyanomethyl)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

[(2R)-1,1-dioxothian-2-yl]methanol
CID 94865465
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
2-(piperazin-1-ylmethyl)thiane 1,1-dioxide
CID 104519129
N-[2-(1,1-dioxothian-2-yl)ethyl]-N-methylhydroxylamine
CID 105460990
N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519114
2-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
CID 81040405
1-[2-(1,1-dioxothian-2-yl)ethyl]cyclopentan-1-ol
CID 115073727
2-(1,1-dioxothian-2-yl)acetohydrazide
CID 84674346
1-[2-(1,1-dioxothian-2-yl)ethyl]cyclopropan-1-ol
CID 115073563
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
sodium (1,1-dioxothiolan-2-yl)methanesulfinate
CID 165450276
O-[1-(1,1-dioxothian-2-yl)-2-methylpropan-2-yl]hydroxylamine
CID 117104786

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethyl)thiane 1,1-dioxide?
The IUPAC name of 2-(isocyanomethyl)thiane 1,1-dioxide (CID 117103151) is 2-(isocyanomethyl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(isocyanomethyl)thiane 1,1-dioxide?
The canonical SMILES for 2-(isocyanomethyl)thiane 1,1-dioxide is [C-]#[N+]CC1CCCCS1(=O)=O.
What is the InChIKey of 2-(isocyanomethyl)thiane 1,1-dioxide?
The InChIKey is BNPKRWMPOCZIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-8-6-7-4-2-3-5-11(7,9)10/h7H,2-6H2.
What are the key properties of 2-(isocyanomethyl)thiane 1,1-dioxide?
2-(isocyanomethyl)thiane 1,1-dioxide has a molecular weight of 173.24 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethyl)thiane 1,1-dioxide is sourced from PubChem (CID 117103151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).