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

C18H18S — CID 144677177

IUPACbenzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
SMILESC=C/C=C(\C=C)Sc1ccccc1.c1ccccc1
InChIInChI=1S/C12H12S.C6H6/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-2-4-6-5-3-1/h3-10H,1-2H2;1-6H/b11-8+;
InChIKeyNCUBBGCBMUMGJD-YGCVIUNWSA-N
MW266.41 g/mol
LogP5.72
Rot. Bonds4

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

benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene (PubChem CID 144677177) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene.

Molecular Properties

Compound Namebenzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
PubChem CID144677177
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Namebenzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene
SMILESC=C/C=C(\C=C)Sc1ccccc1.c1ccccc1
InChIInChI=1S/C12H12S.C6H6/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-2-4-6-5-3-1/h3-10H,1-2H2;1-6H/b11-8+;
InChIKeyNCUBBGCBMUMGJD-YGCVIUNWSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;methanol
CID 145144491
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
N-[(3E,5E)-5-phenylsulfanylhepta-1,3,5-trien-4-yl]aniline
CID 142288437
(Z)-2-phenylsulfanylbut-2-enal
CID 12617824
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
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
dimethyl-[(E)-2-phenylsulfanylbut-2-enylidene]azanium
CID 102388926
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287

Frequently Asked Questions

What is the IUPAC name of benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene?
The IUPAC name of benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene (CID 144677177) is benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene.
What is the SMILES notation for benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene?
The canonical SMILES for benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene is C=C/C=C(\C=C)Sc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene?
The InChIKey is NCUBBGCBMUMGJD-YGCVIUNWSA-N. The full InChI is InChI=1S/C12H12S.C6H6/c1-3-8-11(4-2)13-12-9-6-5-7-10-12;1-2-4-6-5-3-1/h3-10H,1-2H2;1-6H/b11-8+;.
What are the key properties of benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene?
benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene has a molecular weight of 266.41 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbenzene is sourced from PubChem (CID 144677177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).