benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol

C20H26O2S — CID 145144491

IUPACbenzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
SMILESC=C/C=C(\C=C)Sc1ccccc1.CO.CO.c1ccccc1
InChIInChI=1S/C12H12S.C6H6.2CH4O/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-2-4-6-5-3-1;2*1-2/h3-10H,1-2H2;1-6H;2*2H,1H3/b11-8+;;;
InChIKeyMHGURIGIWWYZHQ-CYXWJPPTSA-N
MW330.49 g/mol
LogP4.94
Rot. Bonds4

About benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol

benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol (PubChem CID 145144491) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol.

Molecular Properties

Compound Namebenzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
PubChem CID145144491
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Namebenzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol
SMILESC=C/C=C(\C=C)Sc1ccccc1.CO.CO.c1ccccc1
InChIInChI=1S/C12H12S.C6H6.2CH4O/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-2-4-6-5-3-1;2*1-2/h3-10H,1-2H2;1-6H;2*2H,1H3/b11-8+;;;
InChIKeyMHGURIGIWWYZHQ-CYXWJPPTSA-N
XLogP4.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
CID 144677177
ethane;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanamine
CID 142464994
penta-1,3-dien-3-ylsulfanylbenzene
CID 74034307
S-phenyl prop-2-enethioate
CID 10940854
[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
CID 142317900
(Z)-2-phenylsulfanylbut-2-enal
CID 12617824
N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline
CID 142288437
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium
CID 102388926
[(3E,5Z)-4-methylhepta-1,3,5-trien-3-yl]sulfanylbenzene
CID 167148122
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
1-[3-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-2-prop-2-enoxypropyl]sulfanyl-4-[4-(3-phenylsulfanyl-2-prop-2-enoxypropyl)sulfanylphenyl]sulfanylbenzene
CID 164540473

Frequently Asked Questions

What is the IUPAC name of benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol?
The IUPAC name of benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol (CID 145144491) is benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol.
What is the SMILES notation for benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol?
The canonical SMILES for benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol is C=C/C=C(\C=C)Sc1ccccc1.CO.CO.c1ccccc1.
What is the InChIKey of benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol?
The InChIKey is MHGURIGIWWYZHQ-CYXWJPPTSA-N. The full InChI is InChI=1S/C12H12S.C6H6.2CH4O/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-2-4-6-5-3-1;2*1-2/h3-10H,1-2H2;1-6H;2*2H,1H3/b11-8+;;;.
What are the key properties of benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol?
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol has a molecular weight of 330.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene;methanol is sourced from PubChem (CID 145144491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).