[1-(ethyldisulfanyl)-2-methylpropyl]benzene

C12H18S2 — CID 163281708

IUPAC[1-(ethyldisulfanyl)-2-methylpropyl]benzene
SMILESCCSSC(c1ccccc1)C(C)C
InChIInChI=1S/C12H18S2/c1-4-13-14-12(10(2)3)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKeyNTMGAVZHROFSNG-UHFFFAOYSA-N
MW226.41 g/mol
LogP4.78
Rot. Bonds5

About [1-(ethyldisulfanyl)-2-methylpropyl]benzene

[1-(ethyldisulfanyl)-2-methylpropyl]benzene (PubChem CID 163281708) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is [1-(ethyldisulfanyl)-2-methylpropyl]benzene.

Molecular Properties

Compound Name[1-(ethyldisulfanyl)-2-methylpropyl]benzene
PubChem CID163281708
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name[1-(ethyldisulfanyl)-2-methylpropyl]benzene
SMILESCCSSC(c1ccccc1)C(C)C
InChIInChI=1S/C12H18S2/c1-4-13-14-12(10(2)3)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3
InChIKeyNTMGAVZHROFSNG-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylsulfanyl-2-methylpropyl)benzene
CID 13107886
2-ethylsulfanyl-1,2-diphenylethanol
CID 11242365
ethane;1-ethylsulfanylethylbenzene
CID 91185856
[(1R)-1-[[(1R)-1-phenylethyl]disulfanyl]ethyl]benzene
CID 12525253
(4-bromo-5-methylhexan-3-yl)benzene
CID 79298678
2-[ethylsulfanyl(phenyl)methyl]propanedinitrile
CID 12663218
cumene;2-methylpropane;propane
CID 158125037
(2R)-3-methyl-N-[(1R)-1-phenylpropyl]butan-2-amine
CID 29012459
(2-ethyl-3-methylbutyl)sulfanylbenzene
CID 10899831
2-ethylsulfanyl-N-methyl-2-phenylethanamine
CID 62577533
(1S)-1-phenyl-N-propan-2-ylpropan-1-amine
CID 14387504
1-(1-phenylethyltetrasulfanyl)ethylbenzene
CID 71330817

Frequently Asked Questions

What is the IUPAC name of [1-(ethyldisulfanyl)-2-methylpropyl]benzene?
The IUPAC name of [1-(ethyldisulfanyl)-2-methylpropyl]benzene (CID 163281708) is [1-(ethyldisulfanyl)-2-methylpropyl]benzene.
What is the SMILES notation for [1-(ethyldisulfanyl)-2-methylpropyl]benzene?
The canonical SMILES for [1-(ethyldisulfanyl)-2-methylpropyl]benzene is CCSSC(c1ccccc1)C(C)C.
What is the InChIKey of [1-(ethyldisulfanyl)-2-methylpropyl]benzene?
The InChIKey is NTMGAVZHROFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-4-13-14-12(10(2)3)11-8-6-5-7-9-11/h5-10,12H,4H2,1-3H3.
What are the key properties of [1-(ethyldisulfanyl)-2-methylpropyl]benzene?
[1-(ethyldisulfanyl)-2-methylpropyl]benzene has a molecular weight of 226.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethyldisulfanyl)-2-methylpropyl]benzene is sourced from PubChem (CID 163281708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).