1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol

C13H24OS — CID 79558331

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol
SMILESCCCSCC(O)CC1CC2CCC1C2
InChIInChI=1S/C13H24OS/c1-2-5-15-9-13(14)8-12-7-10-3-4-11(12)6-10/h10-14H,2-9H2,1H3
InChIKeyGJGGPRCXVMRSNT-UHFFFAOYSA-N
MW228.40 g/mol
LogP3.32
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol

1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol (PubChem CID 79558331) has the molecular formula C13H24OS and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol
PubChem CID79558331
Molecular FormulaC13H24OS
Molecular Weight228.40 g/mol
Exact Mass228.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol
SMILESCCCSCC(O)CC1CC2CCC1C2
InChIInChI=1S/C13H24OS/c1-2-5-15-9-13(14)8-12-7-10-3-4-11(12)6-10/h10-14H,2-9H2,1H3
InChIKeyGJGGPRCXVMRSNT-UHFFFAOYSA-N
XLogP3.32
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 53.32
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 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol (CID 79558331) is 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol is CCCSCC(O)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol?
The InChIKey is GJGGPRCXVMRSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24OS/c1-2-5-15-9-13(14)8-12-7-10-3-4-11(12)6-10/h10-14H,2-9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol?
1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol has a molecular weight of 228.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-propylsulfanylpropan-2-ol is sourced from PubChem (CID 79558331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).