(3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene

C6H8O2S2 — CID 144756555

IUPAC(3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene
SMILESC=C(/C=C\C(=C)OS)OS
InChIInChI=1S/C6H8O2S2/c1-5(7-9)3-4-6(2)8-10/h3-4,9-10H,1-2H2/b4-3-
InChIKeyXGDMWRMAGHKFEF-ARJAWSKDSA-N
MW176.26 g/mol
LogP2.29
Rot. Bonds4

About (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene

(3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene (PubChem CID 144756555) has the molecular formula C6H8O2S2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene
PubChem CID144756555
Molecular FormulaC6H8O2S2
Molecular Weight176.26 g/mol
Exact Mass176.00
IUPAC Name(3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene
SMILESC=C(/C=C\C(=C)OS)OS
InChIInChI=1S/C6H8O2S2/c1-5(7-9)3-4-6(2)8-10/h3-4,9-10H,1-2H2/b4-3-
InChIKeyXGDMWRMAGHKFEF-ARJAWSKDSA-N
XLogP2.29
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;(3Z)-5-methoxyhexa-1,3,5-triene-2-thiol
CID 143643726
(3Z)-5-(trifluoromethoxy)hexa-1,3,5-triene-2-thiol
CID 142042475
ethane;(3Z)-2-methoxy-5-methylhexa-1,3,5-triene
CID 144626557
(3Z,5E)-2-methoxy-5-methylhepta-1,3,5-triene
CID 142113111
ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol
CID 153333983
(3Z)-2,6-dimethylhepta-1,3,5-triene
CID 96562826
[(3Z)-hexa-1,3,5-trien-2-yl] N-ethylethanimidate
CID 130278986
6-methyl-2-prop-2-ynoxyhepta-1,3,5-triene
CID 123593595
ethane;(3Z,5Z)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-5-methylhepta-1,3,5-triene
CID 143933755
CID 168797041
CID 168797041
(3Z,5Z)-5-ethyl-2-methoxyhepta-1,3,5-triene
CID 142868554
[(3E,5E)-hepta-1,3,5-trien-2-yl]oxy-trimethylsilane
CID 10903353

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene?
The IUPAC name of (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene (CID 144756555) is (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene?
The canonical SMILES for (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene is C=C(/C=C\C(=C)OS)OS.
What is the InChIKey of (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene?
The InChIKey is XGDMWRMAGHKFEF-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8O2S2/c1-5(7-9)3-4-6(2)8-10/h3-4,9-10H,1-2H2/b4-3-.
What are the key properties of (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene?
(3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene has a molecular weight of 176.26 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,5-bis(sulfanyloxy)hexa-1,3,5-triene is sourced from PubChem (CID 144756555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).