ethane;(3E)-hexa-1,3,5-triene-3-thiol

C10H20S — CID 144755251

IUPACethane;(3E)-hexa-1,3,5-triene-3-thiol
SMILESC=C/C=C(/S)C=C.CC.CC
InChIInChI=1S/C6H8S.2C2H6/c1-3-5-6(7)4-2;2*1-2/h3-5,7H,1-2H2;2*1-2H3/b6-5+;;
InChIKeyJXIZJAQNAXAOOZ-TXOOBNKBSA-N
MW172.34 g/mol
LogP4.22
Rot. Bonds2

About ethane;(3E)-hexa-1,3,5-triene-3-thiol

ethane;(3E)-hexa-1,3,5-triene-3-thiol (PubChem CID 144755251) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is ethane;(3E)-hexa-1,3,5-triene-3-thiol.

Molecular Properties

Compound Nameethane;(3E)-hexa-1,3,5-triene-3-thiol
PubChem CID144755251
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Nameethane;(3E)-hexa-1,3,5-triene-3-thiol
SMILESC=C/C=C(/S)C=C.CC.CC
InChIInChI=1S/C6H8S.2C2H6/c1-3-5-6(7)4-2;2*1-2/h3-5,7H,1-2H2;2*1-2H3/b6-5+;;
InChIKeyJXIZJAQNAXAOOZ-TXOOBNKBSA-N
XLogP4.22
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 54.22
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)-6-methylhepta-1,3,5-triene-3-thiol
CID 118400395
ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol
CID 144628766
ethane;ethene;(3Z)-3-methylhexa-1,3,5-triene
CID 145383595
(2Z,4E)-4-sulfanylhepta-2,4,6-trien-1-ol
CID 143508047
(3E)-3-methylhexa-1,3,5-triene
CID 5367380
ethane;(2E)-2-ethenylpenta-2,4-dien-1-amine;molecular hydrogen
CID 144901462
(2E)-2-ethenylpenta-2,4-dienethioic S-acid
CID 142851404
ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
ethane;methane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 162518558
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-hexa-1,3,5-triene-3-thiol?
The IUPAC name of ethane;(3E)-hexa-1,3,5-triene-3-thiol (CID 144755251) is ethane;(3E)-hexa-1,3,5-triene-3-thiol.
What is the SMILES notation for ethane;(3E)-hexa-1,3,5-triene-3-thiol?
The canonical SMILES for ethane;(3E)-hexa-1,3,5-triene-3-thiol is C=C/C=C(/S)C=C.CC.CC.
What is the InChIKey of ethane;(3E)-hexa-1,3,5-triene-3-thiol?
The InChIKey is JXIZJAQNAXAOOZ-TXOOBNKBSA-N. The full InChI is InChI=1S/C6H8S.2C2H6/c1-3-5-6(7)4-2;2*1-2/h3-5,7H,1-2H2;2*1-2H3/b6-5+;;.
What are the key properties of ethane;(3E)-hexa-1,3,5-triene-3-thiol?
ethane;(3E)-hexa-1,3,5-triene-3-thiol has a molecular weight of 172.34 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-hexa-1,3,5-triene-3-thiol is sourced from PubChem (CID 144755251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).