(2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide

C7H12OS2 — CID 102060176

IUPAC(2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide
SMILESC/C=C/[C@H]1SCCCS1=O
InChIInChI=1S/C7H12OS2/c1-2-4-7-9-5-3-6-10(7)8/h2,4,7H,3,5-6H2,1H3/b4-2+/t7-,10?/m0/s1
InChIKeyTWUFZZNDAULJSZ-VWGJQDSZSA-N
MW176.31 g/mol
LogP1.77
Rot. Bonds1

About (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide

(2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide (PubChem CID 102060176) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide
PubChem CID102060176
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Name(2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide
SMILESC/C=C/[C@H]1SCCCS1=O
InChIInChI=1S/C7H12OS2/c1-2-4-7-9-5-3-6-10(7)8/h2,4,7H,3,5-6H2,1H3/b4-2+/t7-,10?/m0/s1
InChIKeyTWUFZZNDAULJSZ-VWGJQDSZSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide?
The IUPAC name of (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide (CID 102060176) is (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide.
What is the SMILES notation for (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide?
The canonical SMILES for (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide is C/C=C/[C@H]1SCCCS1=O.
What is the InChIKey of (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide?
The InChIKey is TWUFZZNDAULJSZ-VWGJQDSZSA-N. The full InChI is InChI=1S/C7H12OS2/c1-2-4-7-9-5-3-6-10(7)8/h2,4,7H,3,5-6H2,1H3/b4-2+/t7-,10?/m0/s1.
What are the key properties of (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide?
(2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide has a molecular weight of 176.31 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-prop-1-enyl]-1,3-dithiane 1-oxide is sourced from PubChem (CID 102060176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).