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

C20H36S2 — CID 10664911

IUPAC2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane
SMILESCCCCC/C=C\CC1(C/C=C\CCCCC)SCCCS1
InChIInChI=1S/C20H36S2/c1-3-5-7-9-11-13-16-20(21-18-15-19-22-20)17-14-12-10-8-6-4-2/h11-14H,3-10,15-19H2,1-2H3/b13-11-,14-12-
InChIKeyUTBRVDBSHNHIQU-XSYHWHKQSA-N
MW340.64 g/mol
LogP7.61
Rot. Bonds12

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

2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane (PubChem CID 10664911) has the molecular formula C20H36S2 and a molecular weight of 340.64 g/mol. Its IUPAC name is 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane
PubChem CID10664911
Molecular FormulaC20H36S2
Molecular Weight340.64 g/mol
Exact Mass340.23
IUPAC Name2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane
SMILESCCCCC/C=C\CC1(C/C=C\CCCCC)SCCCS1
InChIInChI=1S/C20H36S2/c1-3-5-7-9-11-13-16-20(21-18-15-19-22-20)17-14-12-10-8-6-4-2/h11-14H,3-10,15-19H2,1-2H3/b13-11-,14-12-
InChIKeyUTBRVDBSHNHIQU-XSYHWHKQSA-N
XLogP7.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.64
LogP ≤ 57.61
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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane?
The IUPAC name of 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane (CID 10664911) is 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane.
What is the SMILES notation for 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane?
The canonical SMILES for 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane is CCCCC/C=C\CC1(C/C=C\CCCCC)SCCCS1.
What is the InChIKey of 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane?
The InChIKey is UTBRVDBSHNHIQU-XSYHWHKQSA-N. The full InChI is InChI=1S/C20H36S2/c1-3-5-7-9-11-13-16-20(21-18-15-19-22-20)17-14-12-10-8-6-4-2/h11-14H,3-10,15-19H2,1-2H3/b13-11-,14-12-.
What are the key properties of 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane?
2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane has a molecular weight of 340.64 g/mol, XLogP of 7.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(Z)-oct-2-enyl]-1,3-dithiane is sourced from PubChem (CID 10664911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).