6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione

C15H18S3 — CID 13001261

IUPAC6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione
SMILESS=C1C=CC=CC1=C1SC2CCCCCCC2S1
InChIInChI=1S/C15H18S3/c16-12-8-6-5-7-11(12)15-17-13-9-3-1-2-4-10-14(13)18-15/h5-8,13-14H,1-4,9-10H2
InChIKeyCCLHZSNIZONFGX-UHFFFAOYSA-N
MW294.51 g/mol
LogP5.27
Rot. Bonds

About 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione

6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione (PubChem CID 13001261) has the molecular formula C15H18S3 and a molecular weight of 294.51 g/mol. Its IUPAC name is 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione
PubChem CID13001261
Molecular FormulaC15H18S3
Molecular Weight294.51 g/mol
Exact Mass294.06
IUPAC Name6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione
SMILESS=C1C=CC=CC1=C1SC2CCCCCCC2S1
InChIInChI=1S/C15H18S3/c16-12-8-6-5-7-11(12)15-17-13-9-3-1-2-4-10-14(13)18-15/h5-8,13-14H,1-4,9-10H2
InChIKeyCCLHZSNIZONFGX-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione (CID 13001261) is 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione is S=C1C=CC=CC1=C1SC2CCCCCCC2S1.
What is the InChIKey of 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione?
The InChIKey is CCLHZSNIZONFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18S3/c16-12-8-6-5-7-11(12)15-17-13-9-3-1-2-4-10-14(13)18-15/h5-8,13-14H,1-4,9-10H2.
What are the key properties of 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione?
6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione has a molecular weight of 294.51 g/mol, XLogP of 5.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dithiol-2-ylidene)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 13001261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).