(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide

C9H16OS2 — CID 100920855

IUPAC(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide
SMILESC=CC[C@@]1(CC)SCCCS1=O
InChIInChI=1S/C9H16OS2/c1-3-6-9(4-2)11-7-5-8-12(9)10/h3H,1,4-8H2,2H3/t9-,12?/m0/s1
InChIKeyPAYATBMNYKUNPL-QHGLUPRGSA-N
MW204.36 g/mol
LogP2.55
Rot. Bonds3

About (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide

(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide (PubChem CID 100920855) has the molecular formula C9H16OS2 and a molecular weight of 204.36 g/mol. Its IUPAC name is (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide.

Molecular Properties

Compound Name(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide
PubChem CID100920855
Molecular FormulaC9H16OS2
Molecular Weight204.36 g/mol
Exact Mass204.06
IUPAC Name(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide
SMILESC=CC[C@@]1(CC)SCCCS1=O
InChIInChI=1S/C9H16OS2/c1-3-6-9(4-2)11-7-5-8-12(9)10/h3H,1,4-8H2,2H3/t9-,12?/m0/s1
InChIKeyPAYATBMNYKUNPL-QHGLUPRGSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide 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

(2S)-2-methyl-2-prop-2-enyl-1,3-dithiane 1-oxide
CID 100920868
1-[(1S,2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14710453
1-[(2R)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 14943541
(2R)-2-bromo-1-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]propan-1-one
CID 10913566
1-ethyl-1-prop-2-enylcyclobutane
CID 123404506
ethyl (3R)-3-[(1R,2S)-2-ethyl-1-oxo-1,3-dithian-2-yl]-3-hydroxybutanoate
CID 10589916
ethyl 3-oxo-2-prop-2-enylthiane-2-carboxylate
CID 14200664
(2R)-2-methyl-3-[(2S)-2-methyl-1-oxo-1,3-dithian-2-yl]propane-1,2-diol
CID 100920863
(2R)-2-(2-ethyl-1,3-dithian-2-yl)propanal
CID 102311898
2-(4-bromophenyl)-2-butyl-1,3-dithiane 1-oxide
CID 54516993
(2R)-2-methylthiolane-2-carbaldehyde
CID 124596939
2,2,6-trimethyl-6-prop-2-enyloxane
CID 44604860

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide?
The IUPAC name of (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide (CID 100920855) is (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide.
What is the SMILES notation for (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide?
The canonical SMILES for (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide is C=CC[C@@]1(CC)SCCCS1=O.
What is the InChIKey of (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide?
The InChIKey is PAYATBMNYKUNPL-QHGLUPRGSA-N. The full InChI is InChI=1S/C9H16OS2/c1-3-6-9(4-2)11-7-5-8-12(9)10/h3H,1,4-8H2,2H3/t9-,12?/m0/s1.
What are the key properties of (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide?
(2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide has a molecular weight of 204.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-prop-2-enyl-1,3-dithiane 1-oxide is sourced from PubChem (CID 100920855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).