1-(butoxymethyl)cyclopropane-1-sulfinic acid

C8H16O3S — CID 167349966

IUPAC1-(butoxymethyl)cyclopropane-1-sulfinic acid
SMILESCCCCOCC1(S(=O)O)CC1
InChIInChI=1S/C8H16O3S/c1-2-3-6-11-7-8(4-5-8)12(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyKMMHNEHUGIZNQA-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.56
Rot. Bonds6

About 1-(butoxymethyl)cyclopropane-1-sulfinic acid

1-(butoxymethyl)cyclopropane-1-sulfinic acid (PubChem CID 167349966) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-(butoxymethyl)cyclopropane-1-sulfinic acid.

Molecular Properties

Compound Name1-(butoxymethyl)cyclopropane-1-sulfinic acid
PubChem CID167349966
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name1-(butoxymethyl)cyclopropane-1-sulfinic acid
SMILESCCCCOCC1(S(=O)O)CC1
InChIInChI=1S/C8H16O3S/c1-2-3-6-11-7-8(4-5-8)12(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyKMMHNEHUGIZNQA-UHFFFAOYSA-N
XLogP1.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(methoxymethyl)cyclopropane-1-sulfinic acid
CID 165449823
1-butoxybutane;propan-2-one
CID 18424800
1-(butoxymethyl)-1-[1-(fluoromethyl)cyclopropyl]sulfonylcyclopropane
CID 167349956
1-(2-butoxyethoxymethyl)cycloheptan-1-amine
CID 64548962
acetic acid;1-butoxybutane
CID 22256220
3-(butoxymethyl)-3-ethyloxetane;3,3-diethyloxetane
CID 160915976
butoxymethylboronic acid
CID 53421464
1-(2-butoxyethoxy)cyclopentane-1-carboxylic acid
CID 114990948
1-(pentoxymethyl)cyclohexan-1-amine
CID 64572474
1-(bromomethyl)-1-(heptoxymethyl)cyclopropane
CID 65008372
1-butoxybutane;methoxymethane
CID 18401298
aluminum;1-butoxybutane;hydride
CID 174684135

Frequently Asked Questions

What is the IUPAC name of 1-(butoxymethyl)cyclopropane-1-sulfinic acid?
The IUPAC name of 1-(butoxymethyl)cyclopropane-1-sulfinic acid (CID 167349966) is 1-(butoxymethyl)cyclopropane-1-sulfinic acid.
What is the SMILES notation for 1-(butoxymethyl)cyclopropane-1-sulfinic acid?
The canonical SMILES for 1-(butoxymethyl)cyclopropane-1-sulfinic acid is CCCCOCC1(S(=O)O)CC1.
What is the InChIKey of 1-(butoxymethyl)cyclopropane-1-sulfinic acid?
The InChIKey is KMMHNEHUGIZNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-2-3-6-11-7-8(4-5-8)12(9)10/h2-7H2,1H3,(H,9,10).
What are the key properties of 1-(butoxymethyl)cyclopropane-1-sulfinic acid?
1-(butoxymethyl)cyclopropane-1-sulfinic acid has a molecular weight of 192.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butoxymethyl)cyclopropane-1-sulfinic acid is sourced from PubChem (CID 167349966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).