1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene

C11H16O2S2 — CID 134182107

IUPAC1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene
SMILESCOc1cc(C(C)C)c(OC)cc1SS
InChIInChI=1S/C11H16O2S2/c1-7(2)8-5-10(13-4)11(15-14)6-9(8)12-3/h5-7,14H,1-4H3
InChIKeyNKRMRDRAKRNKTC-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.76
Rot. Bonds4

About 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene

1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene (PubChem CID 134182107) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene
PubChem CID134182107
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC Name1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene
SMILESCOc1cc(C(C)C)c(OC)cc1SS
InChIInChI=1S/C11H16O2S2/c1-7(2)8-5-10(13-4)11(15-14)6-9(8)12-3/h5-7,14H,1-4H3
InChIKeyNKRMRDRAKRNKTC-UHFFFAOYSA-N
XLogP3.76
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene?
The IUPAC name of 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene (CID 134182107) is 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene?
The canonical SMILES for 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene is COc1cc(C(C)C)c(OC)cc1SS.
What is the InChIKey of 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene?
The InChIKey is NKRMRDRAKRNKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-7(2)8-5-10(13-4)11(15-14)6-9(8)12-3/h5-7,14H,1-4H3.
What are the key properties of 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene?
1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene has a molecular weight of 244.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-2,5-dimethoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 134182107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).