9-ethyl-2-methylundecane-2,9-dithiol

C14H30S2 — CID 118550349

IUPAC9-ethyl-2-methylundecane-2,9-dithiol
SMILESCCC(S)(CC)CCCCCCC(C)(C)S
InChIInChI=1S/C14H30S2/c1-5-14(16,6-2)12-10-8-7-9-11-13(3,4)15/h15-16H,5-12H2,1-4H3
InChIKeyXZUVXQRLWOQKJL-UHFFFAOYSA-N
MW262.53 g/mol
LogP5.52
Rot. Bonds9

About 9-ethyl-2-methylundecane-2,9-dithiol

9-ethyl-2-methylundecane-2,9-dithiol (PubChem CID 118550349) has the molecular formula C14H30S2 and a molecular weight of 262.53 g/mol. Its IUPAC name is 9-ethyl-2-methylundecane-2,9-dithiol.

Molecular Properties

Compound Name9-ethyl-2-methylundecane-2,9-dithiol
PubChem CID118550349
Molecular FormulaC14H30S2
Molecular Weight262.53 g/mol
Exact Mass262.18
IUPAC Name9-ethyl-2-methylundecane-2,9-dithiol
SMILESCCC(S)(CC)CCCCCCC(C)(C)S
InChIInChI=1S/C14H30S2/c1-5-14(16,6-2)12-10-8-7-9-11-13(3,4)15/h15-16H,5-12H2,1-4H3
InChIKeyXZUVXQRLWOQKJL-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 170848773
5-undecyltridecane-1,5,13-trithiol
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9-pentyltricosane-1,9,23-trithiol
CID 57145783
7-undecylpentadecane-1,7,15-trithiol
CID 57194068
3,3,9,9-tetramethylundecane
CID 20661116
3,3,19,19-tetramethylhenicosane
CID 123780647
2-methyl-2-sulfanyldecanal
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2,6,6,7-tetramethyloctane-2-thiol
CID 166829335
1-[1,1-bis(sulfanyl)octoxy]octane-1,1-dithiol
CID 88835498
azane;2,2-dimethylundecane
CID 172735807
tetradecane-6,6-dithiol
CID 54417735
hexacosane-11,11-dithiol
CID 91479109

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-methylundecane-2,9-dithiol?
The IUPAC name of 9-ethyl-2-methylundecane-2,9-dithiol (CID 118550349) is 9-ethyl-2-methylundecane-2,9-dithiol.
What is the SMILES notation for 9-ethyl-2-methylundecane-2,9-dithiol?
The canonical SMILES for 9-ethyl-2-methylundecane-2,9-dithiol is CCC(S)(CC)CCCCCCC(C)(C)S.
What is the InChIKey of 9-ethyl-2-methylundecane-2,9-dithiol?
The InChIKey is XZUVXQRLWOQKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S2/c1-5-14(16,6-2)12-10-8-7-9-11-13(3,4)15/h15-16H,5-12H2,1-4H3.
What are the key properties of 9-ethyl-2-methylundecane-2,9-dithiol?
9-ethyl-2-methylundecane-2,9-dithiol has a molecular weight of 262.53 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-methylundecane-2,9-dithiol is sourced from PubChem (CID 118550349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).