4-ethoxy-2-methylbutane-2-thiol

C7H16OS — CID 11643948

IUPAC4-ethoxy-2-methylbutane-2-thiol
SMILESCCOCCC(C)(C)S
InChIInChI=1S/C7H16OS/c1-4-8-6-5-7(2,3)9/h9H,4-6H2,1-3H3
InChIKeyLBLXBOOUKUTZJE-UHFFFAOYSA-N
MW148.27 g/mol
LogP2.12
Rot. Bonds4

About 4-ethoxy-2-methylbutane-2-thiol

4-ethoxy-2-methylbutane-2-thiol (PubChem CID 11643948) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 4-ethoxy-2-methylbutane-2-thiol.

Molecular Properties

Compound Name4-ethoxy-2-methylbutane-2-thiol
PubChem CID11643948
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name4-ethoxy-2-methylbutane-2-thiol
SMILESCCOCCC(C)(C)S
InChIInChI=1S/C7H16OS/c1-4-8-6-5-7(2,3)9/h9H,4-6H2,1-3H3
InChIKeyLBLXBOOUKUTZJE-UHFFFAOYSA-N
XLogP2.12
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
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

1,5-diethoxy-3-methylpentan-3-amine
CID 91552736
1,2-diethoxyethane;hydrofluoride
CID 175535770
1-ethoxy-3-ethyl-3,4-dimethylhexane
CID 90857890
4-ethoxy-1-methoxy-2,2-dimethylbutane
CID 102175651
4-(2-ethoxyethoxy)-2,2-dimethylbutan-1-amine
CID 65249201
4-ethoxy-N,N-diethyl-2,2-dimethylbutan-1-amine
CID 160537822
1-ethoxy-10,10-dimethylundecane
CID 150524219
2,2-bis(2-ethoxyethyl)propanedial
CID 173369823
1-ethoxy-6,6-dimethylheptane
CID 58021102
1-ethoxy-4,4-dimethylhexane
CID 89037329
4-ethoxy-1,1,1,2,2-pentafluorobutane;methane
CID 178006484
1-ethoxy-3-ethyl-3-[(2-methylpropan-2-yl)oxymethyl]pentane
CID 89254988

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methylbutane-2-thiol?
The IUPAC name of 4-ethoxy-2-methylbutane-2-thiol (CID 11643948) is 4-ethoxy-2-methylbutane-2-thiol.
What is the SMILES notation for 4-ethoxy-2-methylbutane-2-thiol?
The canonical SMILES for 4-ethoxy-2-methylbutane-2-thiol is CCOCCC(C)(C)S.
What is the InChIKey of 4-ethoxy-2-methylbutane-2-thiol?
The InChIKey is LBLXBOOUKUTZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-4-8-6-5-7(2,3)9/h9H,4-6H2,1-3H3.
What are the key properties of 4-ethoxy-2-methylbutane-2-thiol?
4-ethoxy-2-methylbutane-2-thiol has a molecular weight of 148.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methylbutane-2-thiol is sourced from PubChem (CID 11643948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).