1-butoxy-3-sulfanylpropan-2-ol

C7H16O2S — CID 14249199

IUPAC1-butoxy-3-sulfanylpropan-2-ol
SMILESCCCCOCC(O)CS
InChIInChI=1S/C7H16O2S/c1-2-3-4-9-5-7(8)6-10/h7-8,10H,2-6H2,1H3
InChIKeyXHVQAKPYXWTTOW-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.09
Rot. Bonds6

About 1-butoxy-3-sulfanylpropan-2-ol

1-butoxy-3-sulfanylpropan-2-ol (PubChem CID 14249199) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 1-butoxy-3-sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-sulfanylpropan-2-ol
PubChem CID14249199
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name1-butoxy-3-sulfanylpropan-2-ol
SMILESCCCCOCC(O)CS
InChIInChI=1S/C7H16O2S/c1-2-3-4-9-5-7(8)6-10/h7-8,10H,2-6H2,1H3
InChIKeyXHVQAKPYXWTTOW-UHFFFAOYSA-N
XLogP1.09
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-sulfanylpropan-2-ol?
The IUPAC name of 1-butoxy-3-sulfanylpropan-2-ol (CID 14249199) is 1-butoxy-3-sulfanylpropan-2-ol.
What is the SMILES notation for 1-butoxy-3-sulfanylpropan-2-ol?
The canonical SMILES for 1-butoxy-3-sulfanylpropan-2-ol is CCCCOCC(O)CS.
What is the InChIKey of 1-butoxy-3-sulfanylpropan-2-ol?
The InChIKey is XHVQAKPYXWTTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-2-3-4-9-5-7(8)6-10/h7-8,10H,2-6H2,1H3.
What are the key properties of 1-butoxy-3-sulfanylpropan-2-ol?
1-butoxy-3-sulfanylpropan-2-ol has a molecular weight of 164.27 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-sulfanylpropan-2-ol is sourced from PubChem (CID 14249199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).