(3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol

C20H30S3 — CID 88973790

IUPAC(3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C/C)SC(=C)/C=C\C(CC)SC(=C)CCCC
InChIInChI=1S/C20H30S3/c1-7-10-11-17(5)22-20(9-3)15-13-18(6)23-19(8-2)14-12-16(4)21/h8,12-15,20-21H,4-7,9-11H2,1-3H3/b14-12-,15-13-,19-8+
InChIKeyZJWLQDVCBPVWTF-BACZMXRUSA-N
MW366.66 g/mol
LogP7.91
Rot. Bonds12

About (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol

(3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol (PubChem CID 88973790) has the molecular formula C20H30S3 and a molecular weight of 366.66 g/mol. Its IUPAC name is (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol
PubChem CID88973790
Molecular FormulaC20H30S3
Molecular Weight366.66 g/mol
Exact Mass366.15
IUPAC Name(3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C/C)SC(=C)/C=C\C(CC)SC(=C)CCCC
InChIInChI=1S/C20H30S3/c1-7-10-11-17(5)22-20(9-3)15-13-18(6)23-19(8-2)14-12-16(4)21/h8,12-15,20-21H,4-7,9-11H2,1-3H3/b14-12-,15-13-,19-8+
InChIKeyZJWLQDVCBPVWTF-BACZMXRUSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.66
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol?
The IUPAC name of (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol (CID 88973790) is (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol is C=C(S)/C=C\C(=C/C)SC(=C)/C=C\C(CC)SC(=C)CCCC.
What is the InChIKey of (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol?
The InChIKey is ZJWLQDVCBPVWTF-BACZMXRUSA-N. The full InChI is InChI=1S/C20H30S3/c1-7-10-11-17(5)22-20(9-3)15-13-18(6)23-19(8-2)14-12-16(4)21/h8,12-15,20-21H,4-7,9-11H2,1-3H3/b14-12-,15-13-,19-8+.
What are the key properties of (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol?
(3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol has a molecular weight of 366.66 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[(3Z)-5-hex-1-en-2-ylsulfanylhepta-1,3-dien-2-yl]sulfanylhepta-1,3,5-triene-2-thiol is sourced from PubChem (CID 88973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).