4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide

C12H22O3S — CID 176603871

IUPAC4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
SMILESC/C=C/OC(C)C1CCCCS(=O)(=O)CC1
InChIInChI=1S/C12H22O3S/c1-3-8-15-11(2)12-6-4-5-9-16(13,14)10-7-12/h3,8,11-12H,4-7,9-10H2,1-2H3/b8-3+
InChIKeyRXDLDRKSZVAHPY-FPYGCLRLSA-N
MW246.37 g/mol
LogP2.53
Rot. Bonds3

About 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide

4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide (PubChem CID 176603871) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide.

Molecular Properties

Compound Name4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
PubChem CID176603871
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide
SMILESC/C=C/OC(C)C1CCCCS(=O)(=O)CC1
InChIInChI=1S/C12H22O3S/c1-3-8-15-11(2)12-6-4-5-9-16(13,14)10-7-12/h3,8,11-12H,4-7,9-10H2,1-2H3/b8-3+
InChIKeyRXDLDRKSZVAHPY-FPYGCLRLSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide?
The IUPAC name of 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide (CID 176603871) is 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide.
What is the SMILES notation for 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide?
The canonical SMILES for 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide is C/C=C/OC(C)C1CCCCS(=O)(=O)CC1.
What is the InChIKey of 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide?
The InChIKey is RXDLDRKSZVAHPY-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H22O3S/c1-3-8-15-11(2)12-6-4-5-9-16(13,14)10-7-12/h3,8,11-12H,4-7,9-10H2,1-2H3/b8-3+.
What are the key properties of 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide?
4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide has a molecular weight of 246.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(E)-prop-1-enoxy]ethyl]thiocane 1,1-dioxide is sourced from PubChem (CID 176603871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).