2-butan-2-ylsulfanyl-2-butylsulfanylbutane

C12H26S2 — CID 173291923

IUPAC2-butan-2-ylsulfanyl-2-butylsulfanylbutane
SMILESCCCCSC(C)(CC)SC(C)CC
InChIInChI=1S/C12H26S2/c1-6-9-10-13-12(5,8-3)14-11(4)7-2/h11H,6-10H2,1-5H3
InChIKeyPDGQDUWPGOYKRB-UHFFFAOYSA-N
MW234.47 g/mol
LogP5.18
Rot. Bonds8

About 2-butan-2-ylsulfanyl-2-butylsulfanylbutane

2-butan-2-ylsulfanyl-2-butylsulfanylbutane (PubChem CID 173291923) has the molecular formula C12H26S2 and a molecular weight of 234.47 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-2-butylsulfanylbutane.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-2-butylsulfanylbutane
PubChem CID173291923
Molecular FormulaC12H26S2
Molecular Weight234.47 g/mol
Exact Mass234.15
IUPAC Name2-butan-2-ylsulfanyl-2-butylsulfanylbutane
SMILESCCCCSC(C)(CC)SC(C)CC
InChIInChI=1S/C12H26S2/c1-6-9-10-13-12(5,8-3)14-11(4)7-2/h11H,6-10H2,1-5H3
InChIKeyPDGQDUWPGOYKRB-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-ylsulfanylbutane
CID 525455
2-butan-2-ylsulfanyl-3-butylsulfanylbutane
CID 173286004
2,2-dimethylbutane;2-methylbutane;pentane
CID 158103656
1-tert-butylsulfanylbutane;triiodovanadium
CID 157432361
1-tert-butylsulfanylhexane
CID 12957071
2-(2-tert-butylsulfanyl-2-propan-2-ylsulfanylpropyl)sulfanylbutane
CID 150671559
2-(butan-2-yldisulfanyl)-2-methylheptane
CID 118070753
butan-2-ylsulfanyl-butyl-methylphosphane
CID 167296213
3-butylsulfanylbutanal
CID 11423750
1-(1,1,2,2,2-pentafluoroethylsulfanyl)butane
CID 11506712
2-butan-2-ylsulfanyl-2-methylpentanoic acid
CID 114987883
N-methyl-N-(2-methylbutan-2-yl)heptan-2-amine
CID 123293634

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-2-butylsulfanylbutane?
The IUPAC name of 2-butan-2-ylsulfanyl-2-butylsulfanylbutane (CID 173291923) is 2-butan-2-ylsulfanyl-2-butylsulfanylbutane.
What is the SMILES notation for 2-butan-2-ylsulfanyl-2-butylsulfanylbutane?
The canonical SMILES for 2-butan-2-ylsulfanyl-2-butylsulfanylbutane is CCCCSC(C)(CC)SC(C)CC.
What is the InChIKey of 2-butan-2-ylsulfanyl-2-butylsulfanylbutane?
The InChIKey is PDGQDUWPGOYKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S2/c1-6-9-10-13-12(5,8-3)14-11(4)7-2/h11H,6-10H2,1-5H3.
What are the key properties of 2-butan-2-ylsulfanyl-2-butylsulfanylbutane?
2-butan-2-ylsulfanyl-2-butylsulfanylbutane has a molecular weight of 234.47 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-2-butylsulfanylbutane is sourced from PubChem (CID 173291923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).