2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane

C17H32S2 — CID 11208824

IUPAC2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane
SMILESCCCCCC/C=C\CCCCC1(C)SCCCS1
InChIInChI=1S/C17H32S2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)18-15-13-16-19-17/h8-9H,3-7,10-16H2,1-2H3/b9-8-
InChIKeyKIVATPYNNSXNCS-HJWRWDBZSA-N
MW300.58 g/mol
LogP6.66
Rot. Bonds10

About 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane

2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane (PubChem CID 11208824) has the molecular formula C17H32S2 and a molecular weight of 300.58 g/mol. Its IUPAC name is 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane.

Molecular Properties

Compound Name2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane
PubChem CID11208824
Molecular FormulaC17H32S2
Molecular Weight300.58 g/mol
Exact Mass300.19
IUPAC Name2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane
SMILESCCCCCC/C=C\CCCCC1(C)SCCCS1
InChIInChI=1S/C17H32S2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)18-15-13-16-19-17/h8-9H,3-7,10-16H2,1-2H3/b9-8-
InChIKeyKIVATPYNNSXNCS-HJWRWDBZSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.58
LogP ≤ 56.66
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)-dodec-5-enyl]-2-methyl-1,3-dithiane?
The IUPAC name of 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane (CID 11208824) is 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane.
What is the SMILES notation for 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane?
The canonical SMILES for 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane is CCCCCC/C=C\CCCCC1(C)SCCCS1.
What is the InChIKey of 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane?
The InChIKey is KIVATPYNNSXNCS-HJWRWDBZSA-N. The full InChI is InChI=1S/C17H32S2/c1-3-4-5-6-7-8-9-10-11-12-14-17(2)18-15-13-16-19-17/h8-9H,3-7,10-16H2,1-2H3/b9-8-.
What are the key properties of 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane?
2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane has a molecular weight of 300.58 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-dodec-5-enyl]-2-methyl-1,3-dithiane is sourced from PubChem (CID 11208824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).