3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol

C7H15FOS — CID 81114720

IUPAC3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSCCCF
InChIInChI=1S/C7H15FOS/c1-7(5-9)6-10-4-2-3-8/h7,9H,2-6H2,1H3
InChIKeyOOVOXVVHQMWKNT-UHFFFAOYSA-N
MW166.26 g/mol
LogP1.71
Rot. Bonds6

About 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol

3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol (PubChem CID 81114720) has the molecular formula C7H15FOS and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol
PubChem CID81114720
Molecular FormulaC7H15FOS
Molecular Weight166.26 g/mol
Exact Mass166.08
IUPAC Name3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol
SMILESCC(CO)CSCCCF
InChIInChI=1S/C7H15FOS/c1-7(5-9)6-10-4-2-3-8/h7,9H,2-6H2,1H3
InChIKeyOOVOXVVHQMWKNT-UHFFFAOYSA-N
XLogP1.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol?
The IUPAC name of 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol (CID 81114720) is 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol?
The canonical SMILES for 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol is CC(CO)CSCCCF.
What is the InChIKey of 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol?
The InChIKey is OOVOXVVHQMWKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FOS/c1-7(5-9)6-10-4-2-3-8/h7,9H,2-6H2,1H3.
What are the key properties of 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol?
3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol has a molecular weight of 166.26 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropylsulfanyl)-2-methylpropan-1-ol is sourced from PubChem (CID 81114720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).