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

C16H21FOS — CID 79558982

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
SMILESOC(CSc1cccc(F)c1)CC1CC2CCC1C2
InChIInChI=1S/C16H21FOS/c17-14-2-1-3-16(9-14)19-10-15(18)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13,15,18H,4-8,10H2
InChIKeyUNOOJPNZSONPIG-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.11
Rot. Bonds5

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

1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol (PubChem CID 79558982) has the molecular formula C16H21FOS and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
PubChem CID79558982
Molecular FormulaC16H21FOS
Molecular Weight280.41 g/mol
Exact Mass280.13
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
SMILESOC(CSc1cccc(F)c1)CC1CC2CCC1C2
InChIInChI=1S/C16H21FOS/c17-14-2-1-3-16(9-14)19-10-15(18)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13,15,18H,4-8,10H2
InChIKeyUNOOJPNZSONPIG-UHFFFAOYSA-N
XLogP4.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol (CID 79558982) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol is OC(CSc1cccc(F)c1)CC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol?
The InChIKey is UNOOJPNZSONPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FOS/c17-14-2-1-3-16(9-14)19-10-15(18)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13,15,18H,4-8,10H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol?
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol has a molecular weight of 280.41 g/mol, XLogP of 4.11, 5 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-(3-fluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 79558982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).