2-ethylsulfanylbutan-2-yl formate

C7H14O2S — CID 155621871

IUPAC2-ethylsulfanylbutan-2-yl formate
SMILESCCSC(C)(CC)OC=O
InChIInChI=1S/C7H14O2S/c1-4-7(3,9-6-8)10-5-2/h6H,4-5H2,1-3H3
InChIKeyPFMHQYALNUFQEZ-UHFFFAOYSA-N
MW162.25 g/mol
LogP2.04
Rot. Bonds5

About 2-ethylsulfanylbutan-2-yl formate

2-ethylsulfanylbutan-2-yl formate (PubChem CID 155621871) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is 2-ethylsulfanylbutan-2-yl formate.

Molecular Properties

Compound Name2-ethylsulfanylbutan-2-yl formate
PubChem CID155621871
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name2-ethylsulfanylbutan-2-yl formate
SMILESCCSC(C)(CC)OC=O
InChIInChI=1S/C7H14O2S/c1-4-7(3,9-6-8)10-5-2/h6H,4-5H2,1-3H3
InChIKeyPFMHQYALNUFQEZ-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1,1,1-trifluoro-2-methylbutan-2-yl) formate
CID 162773826
tert-butyl formate;ethane
CID 175326717
(3-amino-4,4,6,6-tetramethylheptan-3-yl) formate
CID 173061808
2-methylbutan-2-yloxy formate
CID 91293053
tert-butyl formate;1,2-dimethoxyethane
CID 174865662
tert-butyl formate;cyclononane
CID 174460222
2-methoxy-2-methylsulfanylbutane
CID 123157365
(1-deuterio-2-methylpropan-2-yl) formate
CID 22837964
2-ethyl-2-ethylsulfanylbutan-1-ol
CID 130690226
(1,1,1-trichloro-2-methylpropan-2-yl) formate
CID 22027716
[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl] formate
CID 89451216
tert-butyl formate;pentan-3-ylidenehydrazine
CID 174635852

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylbutan-2-yl formate?
The IUPAC name of 2-ethylsulfanylbutan-2-yl formate (CID 155621871) is 2-ethylsulfanylbutan-2-yl formate.
What is the SMILES notation for 2-ethylsulfanylbutan-2-yl formate?
The canonical SMILES for 2-ethylsulfanylbutan-2-yl formate is CCSC(C)(CC)OC=O.
What is the InChIKey of 2-ethylsulfanylbutan-2-yl formate?
The InChIKey is PFMHQYALNUFQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-4-7(3,9-6-8)10-5-2/h6H,4-5H2,1-3H3.
What are the key properties of 2-ethylsulfanylbutan-2-yl formate?
2-ethylsulfanylbutan-2-yl formate has a molecular weight of 162.25 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylbutan-2-yl formate is sourced from PubChem (CID 155621871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).