hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane

C21H26S — CID 123298765

IUPAChepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane
SMILESC=CC(=CC=CC)S(C)(c1ccccc1)C1(C)C=CC=CC1
InChIInChI=1S/C21H26S/c1-5-7-14-19(6-2)22(4,20-15-10-8-11-16-20)21(3)17-12-9-13-18-21/h5-17H,2,18H2,1,3-4H3
InChIKeyKIOLUWHHIDRTCI-UHFFFAOYSA-N
MW310.51 g/mol
LogP6.40
Rot. Bonds5

About hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane

hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane (PubChem CID 123298765) has the molecular formula C21H26S and a molecular weight of 310.51 g/mol. Its IUPAC name is hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane.

Molecular Properties

Compound Namehepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane
PubChem CID123298765
Molecular FormulaC21H26S
Molecular Weight310.51 g/mol
Exact Mass310.18
IUPAC Namehepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane
SMILESC=CC(=CC=CC)S(C)(c1ccccc1)C1(C)C=CC=CC1
InChIInChI=1S/C21H26S/c1-5-7-14-19(6-2)22(4,20-15-10-8-11-16-20)21(3)17-12-9-13-18-21/h5-17H,2,18H2,1,3-4H3
InChIKeyKIOLUWHHIDRTCI-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

hepta-1,3,5-trien-3-yl-hexa-2,4-dien-3-yl-methyl-phenyl-λ4-sulfane
CID 123718091
4-[dimethyl-(1-methylcyclohexa-2,4-dien-1-yl)-λ4-sulfanyl]phenol
CID 174724938
bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane
CID 142310236
[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]sulfonylbenzene
CID 138738643
ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene
CID 144963861
3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-(1-methylcyclohexa-2,4-dien-1-yl)-1-N,6-N-diphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 139493370
[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]sulfonylbenzene
CID 134299911
[[(3E,5Z)-hepta-1,3,5-trien-3-yl]disulfanyl]benzene
CID 142317900
hepta-3,5-dien-2-yl-methyl-diphenyl-λ4-sulfane
CID 123752261
N-[1-(1-chlorobuta-1,3-dienyl)cyclohexa-2,4-dien-1-yl]aniline
CID 150300077
(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid
CID 142823719
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679

Frequently Asked Questions

What is the IUPAC name of hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane?
The IUPAC name of hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane (CID 123298765) is hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane.
What is the SMILES notation for hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane?
The canonical SMILES for hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane is C=CC(=CC=CC)S(C)(c1ccccc1)C1(C)C=CC=CC1.
What is the InChIKey of hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane?
The InChIKey is KIOLUWHHIDRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26S/c1-5-7-14-19(6-2)22(4,20-15-10-8-11-16-20)21(3)17-12-9-13-18-21/h5-17H,2,18H2,1,3-4H3.
What are the key properties of hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane?
hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane has a molecular weight of 310.51 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,3,5-trien-3-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-phenyl-λ4-sulfane is sourced from PubChem (CID 123298765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).