1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene

C14H22S2 — CID 122537578

IUPAC1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene
SMILESCC(C)CCc1ccccc1SSC(C)C
InChIInChI=1S/C14H22S2/c1-11(2)9-10-13-7-5-6-8-14(13)16-15-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyPWCINRLGQBOVDA-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.42
Rot. Bonds6

About 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene

1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene (PubChem CID 122537578) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene
PubChem CID122537578
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene
SMILESCC(C)CCc1ccccc1SSC(C)C
InChIInChI=1S/C14H22S2/c1-11(2)9-10-13-7-5-6-8-14(13)16-15-12(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyPWCINRLGQBOVDA-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.42
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-(3-methylbutyl)-2-propan-2-ylbenzene
CID 18417614
ethane;2-(3-methylbutyl)aniline
CID 143042088
2-[2-(butan-2-yldisulfanyl)phenyl]ethanol
CID 118569818
4-[2-(3-methylbutyl)phenyl]butan-2-one
CID 155189066
ethene;3-methylbutylbenzene
CID 145421013
1-(2-fluoropropan-2-yl)-2-(3-methylbutyl)benzene
CID 144693394
2-(3-methylbutyl)benzenesulfinate
CID 70411167
1,2-dimethyl-3-(3-methylbutyl)benzene
CID 86189898
3-[2-(3-methylbutyl)phenyl]pyridine
CID 159924713
sodium 2-(3-methylbutyl)benzenesulfonate
CID 156759154
1-bromo-2-(3-methylbutyl)benzene;formic acid
CID 174908474
4-[2-(3-methylbutyl)phenyl]pyridine
CID 159210275

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene?
The IUPAC name of 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene (CID 122537578) is 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene.
What is the SMILES notation for 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene?
The canonical SMILES for 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene is CC(C)CCc1ccccc1SSC(C)C.
What is the InChIKey of 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene?
The InChIKey is PWCINRLGQBOVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-11(2)9-10-13-7-5-6-8-14(13)16-15-12(3)4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene?
1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene has a molecular weight of 254.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-(propan-2-yldisulfanyl)benzene is sourced from PubChem (CID 122537578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).