1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene

C13H20OS2 — CID 166842385

IUPAC1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene
SMILESCCc1ccc(C(OC(C)C)SSC)cc1
InChIInChI=1S/C13H20OS2/c1-5-11-6-8-12(9-7-11)13(16-15-4)14-10(2)3/h6-10,13H,5H2,1-4H3
InChIKeyBDCRFLXVPDNKBU-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.68
Rot. Bonds6

About 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene

1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene (PubChem CID 166842385) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene
PubChem CID166842385
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Name1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene
SMILESCCc1ccc(C(OC(C)C)SSC)cc1
InChIInChI=1S/C13H20OS2/c1-5-11-6-8-12(9-7-11)13(16-15-4)14-10(2)3/h6-10,13H,5H2,1-4H3
InChIKeyBDCRFLXVPDNKBU-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-ethylphenyl)-N-methyl-2-propan-2-yloxyethanamine
CID 53276085
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
(1R)-1-(4-ethylphenyl)ethanamine
CID 2063952
1-(dimethoxymethyl)-4-ethylbenzene
CID 20549049
1-ethyl-4-(4-propan-2-ylphenoxy)benzene
CID 66612955
(4-ethylphenyl)-(4-propan-2-yloxyphenyl)methanamine
CID 43120931
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
1-[bromo-(4-ethylphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63435881
1-(4-ethylphenyl)-N-methoxyethanamine
CID 82706514
(1R)-1-(4-ethylphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171211240
ethane;1-ethyl-4-(4-propan-2-ylphenyl)benzene
CID 143715376
3-(4-ethylphenyl)butan-2-amine
CID 66439374

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene?
The IUPAC name of 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene (CID 166842385) is 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene.
What is the SMILES notation for 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene?
The canonical SMILES for 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene is CCc1ccc(C(OC(C)C)SSC)cc1.
What is the InChIKey of 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene?
The InChIKey is BDCRFLXVPDNKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-5-11-6-8-12(9-7-11)13(16-15-4)14-10(2)3/h6-10,13H,5H2,1-4H3.
What are the key properties of 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene?
1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene has a molecular weight of 256.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(methyldisulfanyl)-propan-2-yloxymethyl]benzene is sourced from PubChem (CID 166842385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).