benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione

C17H20S3 — CID 166968854

IUPACbenzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione
SMILESC=C(/C=C\C=C/CC)CSC(=S)SCc1ccccc1
InChIInChI=1S/C17H20S3/c1-3-4-5-7-10-15(2)13-19-17(18)20-14-16-11-8-6-9-12-16/h4-12H,2-3,13-14H2,1H3/b5-4-,10-7-
InChIKeyDMYGFMSCHNFZRY-WKBXPBOGSA-N
MW320.55 g/mol
LogP6.02
Rot. Bonds7

About benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione

benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione (PubChem CID 166968854) has the molecular formula C17H20S3 and a molecular weight of 320.55 g/mol. Its IUPAC name is benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione.

Molecular Properties

Compound Namebenzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione
PubChem CID166968854
Molecular FormulaC17H20S3
Molecular Weight320.55 g/mol
Exact Mass320.07
IUPAC Namebenzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione
SMILESC=C(/C=C\C=C/CC)CSC(=S)SCc1ccccc1
InChIInChI=1S/C17H20S3/c1-3-4-5-7-10-15(2)13-19-17(18)20-14-16-11-8-6-9-12-16/h4-12H,2-3,13-14H2,1H3/b5-4-,10-7-
InChIKeyDMYGFMSCHNFZRY-WKBXPBOGSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione?
The IUPAC name of benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione (CID 166968854) is benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione.
What is the SMILES notation for benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione?
The canonical SMILES for benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione is C=C(/C=C\C=C/CC)CSC(=S)SCc1ccccc1.
What is the InChIKey of benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione?
The InChIKey is DMYGFMSCHNFZRY-WKBXPBOGSA-N. The full InChI is InChI=1S/C17H20S3/c1-3-4-5-7-10-15(2)13-19-17(18)20-14-16-11-8-6-9-12-16/h4-12H,2-3,13-14H2,1H3/b5-4-,10-7-.
What are the key properties of benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione?
benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione has a molecular weight of 320.55 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanyl-[(3Z,5Z)-2-methylideneocta-3,5-dienyl]sulfanylmethanethione is sourced from PubChem (CID 166968854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).