2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol

C11H24S2 — CID 14219679

IUPAC2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol
SMILESCCC(CC)(CS)CSCC(C)C
InChIInChI=1S/C11H24S2/c1-5-11(6-2,8-12)9-13-7-10(3)4/h10,12H,5-9H2,1-4H3
InChIKeyTYFDDQGEPPKKLH-UHFFFAOYSA-N
MW220.45 g/mol
LogP4.11
Rot. Bonds7

About 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol

2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol (PubChem CID 14219679) has the molecular formula C11H24S2 and a molecular weight of 220.45 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol.

Molecular Properties

Compound Name2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol
PubChem CID14219679
Molecular FormulaC11H24S2
Molecular Weight220.45 g/mol
Exact Mass220.13
IUPAC Name2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol
SMILESCCC(CC)(CS)CSCC(C)C
InChIInChI=1S/C11H24S2/c1-5-11(6-2,8-12)9-13-7-10(3)4/h10,12H,5-9H2,1-4H3
InChIKeyTYFDDQGEPPKKLH-UHFFFAOYSA-N
XLogP4.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol?
The IUPAC name of 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol (CID 14219679) is 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol.
What is the SMILES notation for 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol?
The canonical SMILES for 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol is CCC(CC)(CS)CSCC(C)C.
What is the InChIKey of 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol?
The InChIKey is TYFDDQGEPPKKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24S2/c1-5-11(6-2,8-12)9-13-7-10(3)4/h10,12H,5-9H2,1-4H3.
What are the key properties of 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol?
2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol has a molecular weight of 220.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-methylpropylsulfanylmethyl)butane-1-thiol is sourced from PubChem (CID 14219679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).