17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene

C17H30S2 — CID 87477651

IUPAC17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene
SMILESC1CCCCCCCC2=C(CCCCCC1)CSS2
InChIInChI=1S/C17H30S2/c1-2-4-6-8-10-12-14-17-16(15-18-19-17)13-11-9-7-5-3-1/h1-15H2
InChIKeyNVLJNQGKVQDLLQ-UHFFFAOYSA-N
MW298.56 g/mol
LogP7.11
Rot. Bonds

About 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene

17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene (PubChem CID 87477651) has the molecular formula C17H30S2 and a molecular weight of 298.56 g/mol. Its IUPAC name is 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene.

Molecular Properties

Compound Name17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene
PubChem CID87477651
Molecular FormulaC17H30S2
Molecular Weight298.56 g/mol
Exact Mass298.18
IUPAC Name17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene
SMILESC1CCCCCCCC2=C(CCCCCC1)CSS2
InChIInChI=1S/C17H30S2/c1-2-4-6-8-10-12-14-17-16(15-18-19-17)13-11-9-7-5-3-1/h1-15H2
InChIKeyNVLJNQGKVQDLLQ-UHFFFAOYSA-N
XLogP7.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene?
The IUPAC name of 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene (CID 87477651) is 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene.
What is the SMILES notation for 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene?
The canonical SMILES for 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene is C1CCCCCCCC2=C(CCCCCC1)CSS2.
What is the InChIKey of 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene?
The InChIKey is NVLJNQGKVQDLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30S2/c1-2-4-6-8-10-12-14-17-16(15-18-19-17)13-11-9-7-5-3-1/h1-15H2.
What are the key properties of 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene?
17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene has a molecular weight of 298.56 g/mol, XLogP of 7.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dithiabicyclo[14.3.0]nonadec-1(16)-ene is sourced from PubChem (CID 87477651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).