2-(butan-2-yldisulfanyl)-2-methylheptane

C12H26S2 — CID 118070753

IUPAC2-(butan-2-yldisulfanyl)-2-methylheptane
SMILESCCCCCC(C)(C)SSC(C)CC
InChIInChI=1S/C12H26S2/c1-6-8-9-10-12(4,5)14-13-11(3)7-2/h11H,6-10H2,1-5H3
InChIKeyGGWLOOJJCPFADE-UHFFFAOYSA-N
MW234.47 g/mol
LogP5.53
Rot. Bonds8

About 2-(butan-2-yldisulfanyl)-2-methylheptane

2-(butan-2-yldisulfanyl)-2-methylheptane (PubChem CID 118070753) has the molecular formula C12H26S2 and a molecular weight of 234.47 g/mol. Its IUPAC name is 2-(butan-2-yldisulfanyl)-2-methylheptane.

Molecular Properties

Compound Name2-(butan-2-yldisulfanyl)-2-methylheptane
PubChem CID118070753
Molecular FormulaC12H26S2
Molecular Weight234.47 g/mol
Exact Mass234.15
IUPAC Name2-(butan-2-yldisulfanyl)-2-methylheptane
SMILESCCCCCC(C)(C)SSC(C)CC
InChIInChI=1S/C12H26S2/c1-6-8-9-10-12(4,5)14-13-11(3)7-2/h11H,6-10H2,1-5H3
InChIKeyGGWLOOJJCPFADE-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutan-2-yldisulfanyl)heptane
CID 118070747
2,3-dimethyl-3-propan-2-yldodecane
CID 150435624
2-methyl-2-methylsulfanyltetradecane
CID 91802493
(2S)-2-[[(2R)-butan-2-yl]disulfanyl]butane
CID 7458634
2,2,4,4-tetramethyl-3-propan-2-ylnonane
CID 21202923
6-methyl-6-propan-2-ylundecane
CID 87930599
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
ethane;2,3,3-trimethyloctane
CID 142049944
2,3,3-trimethyloctadecane
CID 90966938
2,5-bis(2-methylnonan-2-yldisulfanyl)-1,3,4-thiadiazole
CID 22145197
1-butan-2-ylsulfanylbutane
CID 525455

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-yldisulfanyl)-2-methylheptane?
The IUPAC name of 2-(butan-2-yldisulfanyl)-2-methylheptane (CID 118070753) is 2-(butan-2-yldisulfanyl)-2-methylheptane.
What is the SMILES notation for 2-(butan-2-yldisulfanyl)-2-methylheptane?
The canonical SMILES for 2-(butan-2-yldisulfanyl)-2-methylheptane is CCCCCC(C)(C)SSC(C)CC.
What is the InChIKey of 2-(butan-2-yldisulfanyl)-2-methylheptane?
The InChIKey is GGWLOOJJCPFADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S2/c1-6-8-9-10-12(4,5)14-13-11(3)7-2/h11H,6-10H2,1-5H3.
What are the key properties of 2-(butan-2-yldisulfanyl)-2-methylheptane?
2-(butan-2-yldisulfanyl)-2-methylheptane has a molecular weight of 234.47 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yldisulfanyl)-2-methylheptane is sourced from PubChem (CID 118070753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).