(1Z,3Z)-hexa-1,3,5-triene-1-thiol

C6H8S — CID 126746240

IUPAC(1Z,3Z)-hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C\C=C/S
InChIInChI=1S/C6H8S/c1-2-3-4-5-6-7/h2-7H,1H2/b4-3-,6-5-
InChIKeyYPBOCXIMIQXVQD-OUPQRBNQSA-N
MW112.20 g/mol
LogP2.17
Rot. Bonds2

About (1Z,3Z)-hexa-1,3,5-triene-1-thiol

(1Z,3Z)-hexa-1,3,5-triene-1-thiol (PubChem CID 126746240) has the molecular formula C6H8S and a molecular weight of 112.20 g/mol. Its IUPAC name is (1Z,3Z)-hexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name(1Z,3Z)-hexa-1,3,5-triene-1-thiol
PubChem CID126746240
Molecular FormulaC6H8S
Molecular Weight112.20 g/mol
Exact Mass112.03
IUPAC Name(1Z,3Z)-hexa-1,3,5-triene-1-thiol
SMILESC=C/C=C\C=C/S
InChIInChI=1S/C6H8S/c1-2-3-4-5-6-7/h2-7H,1H2/b4-3-,6-5-
InChIKeyYPBOCXIMIQXVQD-OUPQRBNQSA-N
XLogP2.17
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E,7E,9E,11E,13E,15E)-octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 15379303
(3Z)-buta-1,3-diene-1,4-dithiol
CID 131990576
N'-[(1E,3Z)-hexa-1,3,5-trienyl]-N'-methylmethanediamine
CID 118121074
hendecahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109-pentapentacontaene
CID 90980447
nona-2,4,6,8-tetraenylideneazanium
CID 91117301
(1E,3E)-hexa-1,3,5-trien-1-amine
CID 19883152
(3Z,5Z,7Z)-nona-1,3,5,7-tetraene
CID 142107370
(1E,3Z)-1-iodohexa-1,3,5-triene
CID 87688168
pentahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103-dopentacontaene
CID 90936747
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontaene
CID 90694623
pentacosahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123-dohexacontaene
CID 91034830
(1E,3E,5E)-octa-1,3,5,7-tetraen-1-amine
CID 102095281

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-hexa-1,3,5-triene-1-thiol?
The IUPAC name of (1Z,3Z)-hexa-1,3,5-triene-1-thiol (CID 126746240) is (1Z,3Z)-hexa-1,3,5-triene-1-thiol.
What is the SMILES notation for (1Z,3Z)-hexa-1,3,5-triene-1-thiol?
The canonical SMILES for (1Z,3Z)-hexa-1,3,5-triene-1-thiol is C=C/C=C\C=C/S.
What is the InChIKey of (1Z,3Z)-hexa-1,3,5-triene-1-thiol?
The InChIKey is YPBOCXIMIQXVQD-OUPQRBNQSA-N. The full InChI is InChI=1S/C6H8S/c1-2-3-4-5-6-7/h2-7H,1H2/b4-3-,6-5-.
What are the key properties of (1Z,3Z)-hexa-1,3,5-triene-1-thiol?
(1Z,3Z)-hexa-1,3,5-triene-1-thiol has a molecular weight of 112.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-hexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 126746240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).