(1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene

C13H16S2 — CID 134930252

IUPAC(1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene
SMILESC=C=CC(SC)(SCC)c1ccccc1
InChIInChI=1S/C13H16S2/c1-4-11-13(14-3,15-5-2)12-9-7-6-8-10-12/h6-11H,1,5H2,2-3H3
InChIKeyNEDMBLDBSVCRRH-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.30
Rot. Bonds5

About (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene

(1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene (PubChem CID 134930252) has the molecular formula C13H16S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene.

Molecular Properties

Compound Name(1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene
PubChem CID134930252
Molecular FormulaC13H16S2
Molecular Weight236.40 g/mol
Exact Mass236.07
IUPAC Name(1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene
SMILESC=C=CC(SC)(SCC)c1ccccc1
InChIInChI=1S/C13H16S2/c1-4-11-13(14-3,15-5-2)12-9-7-6-8-10-12/h6-11H,1,5H2,2-3H3
InChIKeyNEDMBLDBSVCRRH-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-phenylpenta-3,4-dien-2-ol
CID 121218149
2,3-bis(ethylsulfanyl)-2,3-bis(phenylsulfanylmethyl)butanedinitrile
CID 13441850
[(E)-1,1-bis(methylsulfanyl)pent-3-enyl]benzene
CID 134919659
2-methylsulfanyl-2-phenylbutanal
CID 121220248
CID 11125556
CID 11125556
2-ethylsulfanyl-2,2-diphenylacetate
CID 22173973
ethane;[methylsulfanyl(diphenyl)methyl]benzene
CID 143921889
(1-ethyl-1-phenylprop-2-enyl)sulfanylbenzene
CID 163524886
(3R)-1,1,1,2,2-pentafluoro-3-phenylhexa-4,5-dien-3-ol
CID 118988098
tert-butylbenzene;methanimine
CID 174908280
[buta-2,3-dienoxy(diphenyl)methyl]benzene
CID 102150346
2-phenylpropan-2-ylbenzene
CID 13065

Frequently Asked Questions

What is the IUPAC name of (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene?
The IUPAC name of (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene (CID 134930252) is (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene.
What is the SMILES notation for (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene?
The canonical SMILES for (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene is C=C=CC(SC)(SCC)c1ccccc1.
What is the InChIKey of (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene?
The InChIKey is NEDMBLDBSVCRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S2/c1-4-11-13(14-3,15-5-2)12-9-7-6-8-10-12/h6-11H,1,5H2,2-3H3.
What are the key properties of (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene?
(1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene has a molecular weight of 236.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylsulfanyl-1-methylsulfanylbuta-2,3-dienyl)benzene is sourced from PubChem (CID 134930252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).