2-[(Z)-oct-1-enyl]-1,3-dithiane

C12H22S2 — CID 14322876

IUPAC2-[(Z)-oct-1-enyl]-1,3-dithiane
SMILESCCCCCC/C=C\C1SCCCS1
InChIInChI=1S/C12H22S2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h7,9,12H,2-6,8,10-11H2,1H3/b9-7-
InChIKeyNHBYKTSBZAZPPX-CLFYSBASSA-N
MW230.44 g/mol
LogP4.71
Rot. Bonds6

About 2-[(Z)-oct-1-enyl]-1,3-dithiane

2-[(Z)-oct-1-enyl]-1,3-dithiane (PubChem CID 14322876) has the molecular formula C12H22S2 and a molecular weight of 230.44 g/mol. Its IUPAC name is 2-[(Z)-oct-1-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(Z)-oct-1-enyl]-1,3-dithiane
PubChem CID14322876
Molecular FormulaC12H22S2
Molecular Weight230.44 g/mol
Exact Mass230.12
IUPAC Name2-[(Z)-oct-1-enyl]-1,3-dithiane
SMILESCCCCCC/C=C\C1SCCCS1
InChIInChI=1S/C12H22S2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h7,9,12H,2-6,8,10-11H2,1H3/b9-7-
InChIKeyNHBYKTSBZAZPPX-CLFYSBASSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.44
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

non-1-enylcyclopentane
CID 86065492
(E)-nonacos-10-ene
CID 14367300
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-oct-1-enyl]-1,3-dithiane?
The IUPAC name of 2-[(Z)-oct-1-enyl]-1,3-dithiane (CID 14322876) is 2-[(Z)-oct-1-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[(Z)-oct-1-enyl]-1,3-dithiane?
The canonical SMILES for 2-[(Z)-oct-1-enyl]-1,3-dithiane is CCCCCC/C=C\C1SCCCS1.
What is the InChIKey of 2-[(Z)-oct-1-enyl]-1,3-dithiane?
The InChIKey is NHBYKTSBZAZPPX-CLFYSBASSA-N. The full InChI is InChI=1S/C12H22S2/c1-2-3-4-5-6-7-9-12-13-10-8-11-14-12/h7,9,12H,2-6,8,10-11H2,1H3/b9-7-.
What are the key properties of 2-[(Z)-oct-1-enyl]-1,3-dithiane?
2-[(Z)-oct-1-enyl]-1,3-dithiane has a molecular weight of 230.44 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-oct-1-enyl]-1,3-dithiane is sourced from PubChem (CID 14322876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).