2-butoxy-4-(disulfanyl)-1-methoxybenzene

C11H16O2S2 — CID 123973432

IUPAC2-butoxy-4-(disulfanyl)-1-methoxybenzene
SMILESCCCCOc1cc(SS)ccc1OC
InChIInChI=1S/C11H16O2S2/c1-3-4-7-13-11-8-9(15-14)5-6-10(11)12-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyLPIASEONXMAWHR-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.81
Rot. Bonds6

About 2-butoxy-4-(disulfanyl)-1-methoxybenzene

2-butoxy-4-(disulfanyl)-1-methoxybenzene (PubChem CID 123973432) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-butoxy-4-(disulfanyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-butoxy-4-(disulfanyl)-1-methoxybenzene
PubChem CID123973432
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC Name2-butoxy-4-(disulfanyl)-1-methoxybenzene
SMILESCCCCOc1cc(SS)ccc1OC
InChIInChI=1S/C11H16O2S2/c1-3-4-7-13-11-8-9(15-14)5-6-10(11)12-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyLPIASEONXMAWHR-UHFFFAOYSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
3-butoxy-4-methoxybenzoyl chloride
CID 15733507
1-butoxy-2,3-difluoro-4-methoxybenzene
CID 118933366
1-(3-butoxy-4-methoxyphenyl)butan-1-ol
CID 83951524
(3-butoxy-4-methoxyphenyl)methylidenehydrazine
CID 168529239
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
4-butoxy-3-methoxybenzamide
CID 47102628
(3-heptoxy-4-methoxyphenyl)methanamine
CID 43129051
(4-methoxy-3-pentoxyphenyl)methanamine;hydrochloride
CID 19871589
4-methoxy-3-pentoxybenzamide
CID 82041442
1-methoxy-2-(3-methylbutoxy)-4-methylsulfanylbenzene
CID 91656797
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-(disulfanyl)-1-methoxybenzene?
The IUPAC name of 2-butoxy-4-(disulfanyl)-1-methoxybenzene (CID 123973432) is 2-butoxy-4-(disulfanyl)-1-methoxybenzene.
What is the SMILES notation for 2-butoxy-4-(disulfanyl)-1-methoxybenzene?
The canonical SMILES for 2-butoxy-4-(disulfanyl)-1-methoxybenzene is CCCCOc1cc(SS)ccc1OC.
What is the InChIKey of 2-butoxy-4-(disulfanyl)-1-methoxybenzene?
The InChIKey is LPIASEONXMAWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-3-4-7-13-11-8-9(15-14)5-6-10(11)12-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 2-butoxy-4-(disulfanyl)-1-methoxybenzene?
2-butoxy-4-(disulfanyl)-1-methoxybenzene has a molecular weight of 244.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-(disulfanyl)-1-methoxybenzene is sourced from PubChem (CID 123973432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).