2-[(Z)-tetradec-7-enyl]-1,3-dithiane

C18H34S2 — CID 139963111

IUPAC2-[(Z)-tetradec-7-enyl]-1,3-dithiane
SMILESCCCCCC/C=C\CCCCCCC1SCCCS1
InChIInChI=1S/C18H34S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19-16-14-17-20-18/h7-8,18H,2-6,9-17H2,1H3/b8-7-
InChIKeyORAULWLXMQYJLW-FPLPWBNLSA-N
MW314.60 g/mol
LogP7.05
Rot. Bonds12

About 2-[(Z)-tetradec-7-enyl]-1,3-dithiane

2-[(Z)-tetradec-7-enyl]-1,3-dithiane (PubChem CID 139963111) has the molecular formula C18H34S2 and a molecular weight of 314.60 g/mol. Its IUPAC name is 2-[(Z)-tetradec-7-enyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(Z)-tetradec-7-enyl]-1,3-dithiane
PubChem CID139963111
Molecular FormulaC18H34S2
Molecular Weight314.60 g/mol
Exact Mass314.21
IUPAC Name2-[(Z)-tetradec-7-enyl]-1,3-dithiane
SMILESCCCCCC/C=C\CCCCCCC1SCCCS1
InChIInChI=1S/C18H34S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19-16-14-17-20-18/h7-8,18H,2-6,9-17H2,1H3/b8-7-
InChIKeyORAULWLXMQYJLW-FPLPWBNLSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.60
LogP ≤ 57.05
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-[(Z)-tetradec-7-enyl]-1,3-dithiane?
The IUPAC name of 2-[(Z)-tetradec-7-enyl]-1,3-dithiane (CID 139963111) is 2-[(Z)-tetradec-7-enyl]-1,3-dithiane.
What is the SMILES notation for 2-[(Z)-tetradec-7-enyl]-1,3-dithiane?
The canonical SMILES for 2-[(Z)-tetradec-7-enyl]-1,3-dithiane is CCCCCC/C=C\CCCCCCC1SCCCS1.
What is the InChIKey of 2-[(Z)-tetradec-7-enyl]-1,3-dithiane?
The InChIKey is ORAULWLXMQYJLW-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H34S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19-16-14-17-20-18/h7-8,18H,2-6,9-17H2,1H3/b8-7-.
What are the key properties of 2-[(Z)-tetradec-7-enyl]-1,3-dithiane?
2-[(Z)-tetradec-7-enyl]-1,3-dithiane has a molecular weight of 314.60 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-tetradec-7-enyl]-1,3-dithiane is sourced from PubChem (CID 139963111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).