2-[(E)-hept-3-en-3-yl]-1,3-dithiane

C11H20S2 — CID 5372644

IUPAC2-[(E)-hept-3-en-3-yl]-1,3-dithiane
SMILESCCC/C=C(\CC)C1SCCCS1
InChIInChI=1S/C11H20S2/c1-3-5-7-10(4-2)11-12-8-6-9-13-11/h7,11H,3-6,8-9H2,1-2H3/b10-7+
InChIKeyWJOUSDVCMJILRF-JXMROGBWSA-N
MW216.41 g/mol
LogP4.32
Rot. Bonds4

About 2-[(E)-hept-3-en-3-yl]-1,3-dithiane

2-[(E)-hept-3-en-3-yl]-1,3-dithiane (PubChem CID 5372644) has the molecular formula C11H20S2 and a molecular weight of 216.41 g/mol. Its IUPAC name is 2-[(E)-hept-3-en-3-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E)-hept-3-en-3-yl]-1,3-dithiane
PubChem CID5372644
Molecular FormulaC11H20S2
Molecular Weight216.41 g/mol
Exact Mass216.10
IUPAC Name2-[(E)-hept-3-en-3-yl]-1,3-dithiane
SMILESCCC/C=C(\CC)C1SCCCS1
InChIInChI=1S/C11H20S2/c1-3-5-7-10(4-2)11-12-8-6-9-13-11/h7,11H,3-6,8-9H2,1-2H3/b10-7+
InChIKeyWJOUSDVCMJILRF-JXMROGBWSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.41
LogP ≤ 54.32
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

2-[(Z)-but-2-en-2-yl]-1,3-dithiane
CID 21160312
[(E)-hex-2-en-2-yl]cyclopropane
CID 23063598
2-[(E)-3-methylhex-2-enyl]-1,3-dithiane
CID 134991075
butyl 1,3-dithiane-2-carboxylate
CID 88883458
3-ethyl-2,2-dimethylhept-3-ene
CID 54053277
(E)-2-chlorohex-2-ene
CID 19796923
1-methyl-4-(7-methylnon-4-en-5-yl)cycloheptane
CID 91318434
(E)-1-cyclohexylpent-1-en-1-ol
CID 142446276
2-[(Z)-oct-1-enyl]-1,3-dithiane
CID 14322876
pent-1-ene-1,1-diol
CID 21473005
CID 154668407
CID 154668407
N-(1-amino-1-oxopentan-2-yl)-1,3-dithiane-2-carboxamide
CID 174426200

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-3-en-3-yl]-1,3-dithiane?
The IUPAC name of 2-[(E)-hept-3-en-3-yl]-1,3-dithiane (CID 5372644) is 2-[(E)-hept-3-en-3-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(E)-hept-3-en-3-yl]-1,3-dithiane?
The canonical SMILES for 2-[(E)-hept-3-en-3-yl]-1,3-dithiane is CCC/C=C(\CC)C1SCCCS1.
What is the InChIKey of 2-[(E)-hept-3-en-3-yl]-1,3-dithiane?
The InChIKey is WJOUSDVCMJILRF-JXMROGBWSA-N. The full InChI is InChI=1S/C11H20S2/c1-3-5-7-10(4-2)11-12-8-6-9-13-11/h7,11H,3-6,8-9H2,1-2H3/b10-7+.
What are the key properties of 2-[(E)-hept-3-en-3-yl]-1,3-dithiane?
2-[(E)-hept-3-en-3-yl]-1,3-dithiane has a molecular weight of 216.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-3-en-3-yl]-1,3-dithiane is sourced from PubChem (CID 5372644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).