1-(1-butoxybutoxy)propane-1-thiol

C11H24O2S — CID 173191873

IUPAC1-(1-butoxybutoxy)propane-1-thiol
SMILESCCCCOC(CCC)OC(S)CC
InChIInChI=1S/C11H24O2S/c1-4-7-9-12-10(8-5-2)13-11(14)6-3/h10-11,14H,4-9H2,1-3H3
InChIKeyFFAJRJVJFBUVPE-UHFFFAOYSA-N
MW220.38 g/mol
LogP3.61
Rot. Bonds9

About 1-(1-butoxybutoxy)propane-1-thiol

1-(1-butoxybutoxy)propane-1-thiol (PubChem CID 173191873) has the molecular formula C11H24O2S and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-(1-butoxybutoxy)propane-1-thiol.

Molecular Properties

Compound Name1-(1-butoxybutoxy)propane-1-thiol
PubChem CID173191873
Molecular FormulaC11H24O2S
Molecular Weight220.38 g/mol
Exact Mass220.15
IUPAC Name1-(1-butoxybutoxy)propane-1-thiol
SMILESCCCCOC(CCC)OC(S)CC
InChIInChI=1S/C11H24O2S/c1-4-7-9-12-10(8-5-2)13-11(14)6-3/h10-11,14H,4-9H2,1-3H3
InChIKeyFFAJRJVJFBUVPE-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
1-butan-2-yloxy-1-butoxybutane
CID 19964023
1-(1-butoxybutoxy)propan-1-ol
CID 173130945
1,1,4,4-tetrabutoxybutane
CID 139887225
1,1-dibutoxyoctane
CID 54557001
4,4-dibutoxybutyl-[4-(4,4-dibutoxybutylsilyl)butyl]silane
CID 123229038
(4Z,14Z)-1-butoxy-1-[(4Z,14Z)-1-butoxynonadeca-4,14-dienoxy]nonadeca-4,14-diene
CID 175229325
lithium 1-undecoxybutyl sulfate
CID 88642702
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
4,4-dibutoxybutan-1-amine
CID 173191974
1-propoxypropane-1-thiol
CID 57215222
1-(1,3,3-triethoxypropoxy)butane
CID 139631124

Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxybutoxy)propane-1-thiol?
The IUPAC name of 1-(1-butoxybutoxy)propane-1-thiol (CID 173191873) is 1-(1-butoxybutoxy)propane-1-thiol.
What is the SMILES notation for 1-(1-butoxybutoxy)propane-1-thiol?
The canonical SMILES for 1-(1-butoxybutoxy)propane-1-thiol is CCCCOC(CCC)OC(S)CC.
What is the InChIKey of 1-(1-butoxybutoxy)propane-1-thiol?
The InChIKey is FFAJRJVJFBUVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2S/c1-4-7-9-12-10(8-5-2)13-11(14)6-3/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 1-(1-butoxybutoxy)propane-1-thiol?
1-(1-butoxybutoxy)propane-1-thiol has a molecular weight of 220.38 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxybutoxy)propane-1-thiol is sourced from PubChem (CID 173191873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).