2-[(Z)-but-2-en-2-yl]-1,3-dithiane

C8H14S2 — CID 21160312

IUPAC2-[(Z)-but-2-en-2-yl]-1,3-dithiane
SMILESC/C=C(/C)C1SCCCS1
InChIInChI=1S/C8H14S2/c1-3-7(2)8-9-5-4-6-10-8/h3,8H,4-6H2,1-2H3/b7-3-
InChIKeyFRDPWMUQDCPGGT-CLTKARDFSA-N
MW174.33 g/mol
LogP3.15
Rot. Bonds1

About 2-[(Z)-but-2-en-2-yl]-1,3-dithiane

2-[(Z)-but-2-en-2-yl]-1,3-dithiane (PubChem CID 21160312) has the molecular formula C8H14S2 and a molecular weight of 174.33 g/mol. Its IUPAC name is 2-[(Z)-but-2-en-2-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(Z)-but-2-en-2-yl]-1,3-dithiane
PubChem CID21160312
Molecular FormulaC8H14S2
Molecular Weight174.33 g/mol
Exact Mass174.05
IUPAC Name2-[(Z)-but-2-en-2-yl]-1,3-dithiane
SMILESC/C=C(/C)C1SCCCS1
InChIInChI=1S/C8H14S2/c1-3-7(2)8-9-5-4-6-10-8/h3,8H,4-6H2,1-2H3/b7-3-
InChIKeyFRDPWMUQDCPGGT-CLTKARDFSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-prop-1-en-2-yl-1,3-dithiolane
CID 154644686
2-[(E)-hept-3-en-3-yl]-1,3-dithiane
CID 5372644
2-(2-methylthian-3-ylidene)propanoic acid
CID 79951652
2-[(E)-4-(1,4-dimethoxy-3-methyl-6,7-dihydronaphthalen-2-yl)but-2-en-2-yl]-1,3-dithiane
CID 118054391
N-methoxy-N-methyl-1,3-dithiane-2-carboxamide
CID 53309195
2-[(E)-3-methylhex-2-enyl]-1,3-dithiane
CID 134991075
butyl 1,3-dithiane-2-carboxylate
CID 88883458
2-but-2-en-2-yl-1,3-dioxetane
CID 123232646
bis(1,3-dithian-2-yl)methanol
CID 15195213
(2S)-2-prop-1-en-2-ylthiolane
CID 643413
(2R)-2-[(E)-prop-1-enyl]thiolane
CID 129387762
2-prop-1-enylthiolane
CID 58476119

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-2-en-2-yl]-1,3-dithiane?
The IUPAC name of 2-[(Z)-but-2-en-2-yl]-1,3-dithiane (CID 21160312) is 2-[(Z)-but-2-en-2-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(Z)-but-2-en-2-yl]-1,3-dithiane?
The canonical SMILES for 2-[(Z)-but-2-en-2-yl]-1,3-dithiane is C/C=C(/C)C1SCCCS1.
What is the InChIKey of 2-[(Z)-but-2-en-2-yl]-1,3-dithiane?
The InChIKey is FRDPWMUQDCPGGT-CLTKARDFSA-N. The full InChI is InChI=1S/C8H14S2/c1-3-7(2)8-9-5-4-6-10-8/h3,8H,4-6H2,1-2H3/b7-3-.
What are the key properties of 2-[(Z)-but-2-en-2-yl]-1,3-dithiane?
2-[(Z)-but-2-en-2-yl]-1,3-dithiane has a molecular weight of 174.33 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-en-2-yl]-1,3-dithiane is sourced from PubChem (CID 21160312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).