ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane

C19H34O2S — CID 144565321

IUPACethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane
SMILESC.C=C/C(=C\C=C/C)SC(O)C(O)C(/C=C\CC)=C/C.CC
InChIInChI=1S/C16H24O2S.C2H6.CH4/c1-5-9-11-13(7-3)15(17)16(18)19-14(8-4)12-10-6-2;1-2;/h6-12,15-18H,4-5H2,1-3H3;1-2H3;1H4/b10-6-,11-9-,13-7+,14-12+;;
InChIKeyIVPGSRYGHIMEGR-RBBXBJDCSA-N
MW326.55 g/mol
LogP5.62
Rot. Bonds8

About ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane

ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane (PubChem CID 144565321) has the molecular formula C19H34O2S and a molecular weight of 326.55 g/mol. Its IUPAC name is ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane.

Molecular Properties

Compound Nameethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane
PubChem CID144565321
Molecular FormulaC19H34O2S
Molecular Weight326.55 g/mol
Exact Mass326.23
IUPAC Nameethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane
SMILESC.C=C/C(=C\C=C/C)SC(O)C(O)C(/C=C\CC)=C/C.CC
InChIInChI=1S/C16H24O2S.C2H6.CH4/c1-5-9-11-13(7-3)15(17)16(18)19-14(8-4)12-10-6-2;1-2;/h6-12,15-18H,4-5H2,1-3H3;1-2H3;1H4/b10-6-,11-9-,13-7+,14-12+;;
InChIKeyIVPGSRYGHIMEGR-RBBXBJDCSA-N
XLogP5.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
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2-Methoxy-4-(1-methylsulfanylethyl)cyclohexa-2,4-dien-1-ol
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6-(4-Hydroxypentylsulfanyl)cyclohexa-2,4-dien-1-ol
CID 138723781
(1S,2R)-3-[(trimethyl-lambda4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 142838400
5-Methyl-1-methylsulfanylhex-4-ene-2,3-diol
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(1E,4Z,6E)-7-[(2Z,4E)-3,5-dihydroxy-2-methylhepta-2,4-dienyl]sulfanylcycloocta-1,4,6-triene-1,3-diol
CID 173740114
3-[(Methanesulfinyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 5231829
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Frequently Asked Questions

What is the IUPAC name of ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane?
The IUPAC name of ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane (CID 144565321) is ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane.
What is the SMILES notation for ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane?
The canonical SMILES for ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane is C.C=C/C(=C\C=C/C)SC(O)C(O)C(/C=C\CC)=C/C.CC.
What is the InChIKey of ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane?
The InChIKey is IVPGSRYGHIMEGR-RBBXBJDCSA-N. The full InChI is InChI=1S/C16H24O2S.C2H6.CH4/c1-5-9-11-13(7-3)15(17)16(18)19-14(8-4)12-10-6-2;1-2;/h6-12,15-18H,4-5H2,1-3H3;1-2H3;1H4/b10-6-,11-9-,13-7+,14-12+;;.
What are the key properties of ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane?
ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane has a molecular weight of 326.55 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane is sourced from PubChem (CID 144565321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).