2-butan-2-ylsulfanyl-3-butylsulfanylbutane

C12H26S2 — CID 173286004

IUPAC2-butan-2-ylsulfanyl-3-butylsulfanylbutane
SMILESCCCCSC(C)C(C)SC(C)CC
InChIInChI=1S/C12H26S2/c1-6-8-9-13-11(4)12(5)14-10(3)7-2/h10-12H,6-9H2,1-5H3
InChIKeyQMHADPVUBPNVJM-UHFFFAOYSA-N
MW234.47 g/mol
LogP4.83
Rot. Bonds8

About 2-butan-2-ylsulfanyl-3-butylsulfanylbutane

2-butan-2-ylsulfanyl-3-butylsulfanylbutane (PubChem CID 173286004) has the molecular formula C12H26S2 and a molecular weight of 234.47 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-3-butylsulfanylbutane.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-3-butylsulfanylbutane
PubChem CID173286004
Molecular FormulaC12H26S2
Molecular Weight234.47 g/mol
Exact Mass234.15
IUPAC Name2-butan-2-ylsulfanyl-3-butylsulfanylbutane
SMILESCCCCSC(C)C(C)SC(C)CC
InChIInChI=1S/C12H26S2/c1-6-8-9-13-11(4)12(5)14-10(3)7-2/h10-12H,6-9H2,1-5H3
InChIKeyQMHADPVUBPNVJM-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-ylsulfanylbutane
CID 525455
1-butylsulfanyl-1-(1-butylsulfanyl-2-methylpropyl)sulfanyl-2-methylpropane
CID 152715253
2-butan-2-ylsulfanylpentan-3-amine
CID 64613429
(2S)-2-propan-2-ylsulfanylbutane
CID 92859736
(2R)-2-propan-2-ylsulfanylbutane
CID 92859735
1-butylsulfanylpropan-1-amine
CID 22096872
(2S)-2-[[(2R)-butan-2-yl]disulfanyl]butane
CID 7458634
N-methyl-2-pentylsulfanylpentan-3-amine
CID 107763027
1-(butyldisulfanyl)butane;copper
CID 159977501
3-butylsulfanylbutanal
CID 11423750
1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
CID 87210973
2-butan-2-ylsulfanylhexanoic acid
CID 20975706

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-3-butylsulfanylbutane?
The IUPAC name of 2-butan-2-ylsulfanyl-3-butylsulfanylbutane (CID 173286004) is 2-butan-2-ylsulfanyl-3-butylsulfanylbutane.
What is the SMILES notation for 2-butan-2-ylsulfanyl-3-butylsulfanylbutane?
The canonical SMILES for 2-butan-2-ylsulfanyl-3-butylsulfanylbutane is CCCCSC(C)C(C)SC(C)CC.
What is the InChIKey of 2-butan-2-ylsulfanyl-3-butylsulfanylbutane?
The InChIKey is QMHADPVUBPNVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S2/c1-6-8-9-13-11(4)12(5)14-10(3)7-2/h10-12H,6-9H2,1-5H3.
What are the key properties of 2-butan-2-ylsulfanyl-3-butylsulfanylbutane?
2-butan-2-ylsulfanyl-3-butylsulfanylbutane has a molecular weight of 234.47 g/mol, XLogP of 4.83, 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-3-butylsulfanylbutane is sourced from PubChem (CID 173286004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).