2-(propan-2-yloxymethyldisulfanyl)butane

C8H18OS2 — CID 139445129

IUPAC2-(propan-2-yloxymethyldisulfanyl)butane
SMILESCCC(C)SSCOC(C)C
InChIInChI=1S/C8H18OS2/c1-5-8(4)11-10-6-9-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyOZVQWSOCMBBVGC-UHFFFAOYSA-N
MW194.36 g/mol
LogP3.55
Rot. Bonds6

About 2-(propan-2-yloxymethyldisulfanyl)butane

2-(propan-2-yloxymethyldisulfanyl)butane (PubChem CID 139445129) has the molecular formula C8H18OS2 and a molecular weight of 194.36 g/mol. Its IUPAC name is 2-(propan-2-yloxymethyldisulfanyl)butane.

Molecular Properties

Compound Name2-(propan-2-yloxymethyldisulfanyl)butane
PubChem CID139445129
Molecular FormulaC8H18OS2
Molecular Weight194.36 g/mol
Exact Mass194.08
IUPAC Name2-(propan-2-yloxymethyldisulfanyl)butane
SMILESCCC(C)SSCOC(C)C
InChIInChI=1S/C8H18OS2/c1-5-8(4)11-10-6-9-7(2)3/h7-8H,5-6H2,1-4H3
InChIKeyOZVQWSOCMBBVGC-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-butan-2-yl]disulfanyl]butane
CID 7458634
2-(butan-2-ylhexasulfanyl)butane
CID 102352533
2-butan-2-ylsulfanylselanylsulfanylbutane
CID 15832557
(propan-2-yloxymethyldisulfanyl)benzene
CID 166551999
methane;2-(2-propan-2-yloxyethoxy)propane;2-(propan-2-yloxymethoxy)propane
CID 159716296
N,N'-bis(butan-2-yldisulfanyl)oxamide
CID 21150748
[(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate
CID 162990224
2-ethoxypropane;zinc
CID 174321747
2-(prop-1-enyldisulfanyl)butane
CID 73037756
ethane;2-methyl-1-propan-2-yloxybutane
CID 143253111
2-ethylsulfanylbutane
CID 521270
(2R)-2-hydroxysulfanylbutane
CID 142533001

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-yloxymethyldisulfanyl)butane?
The IUPAC name of 2-(propan-2-yloxymethyldisulfanyl)butane (CID 139445129) is 2-(propan-2-yloxymethyldisulfanyl)butane.
What is the SMILES notation for 2-(propan-2-yloxymethyldisulfanyl)butane?
The canonical SMILES for 2-(propan-2-yloxymethyldisulfanyl)butane is CCC(C)SSCOC(C)C.
What is the InChIKey of 2-(propan-2-yloxymethyldisulfanyl)butane?
The InChIKey is OZVQWSOCMBBVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS2/c1-5-8(4)11-10-6-9-7(2)3/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-(propan-2-yloxymethyldisulfanyl)butane?
2-(propan-2-yloxymethyldisulfanyl)butane has a molecular weight of 194.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-yloxymethyldisulfanyl)butane is sourced from PubChem (CID 139445129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).