3-thiabicyclo[3.3.1]nonan-9-ylmethanol

C9H16OS — CID 115014091

IUPAC3-thiabicyclo[3.3.1]nonan-9-ylmethanol
SMILESOCC1C2CCCC1CSC2
InChIInChI=1S/C9H16OS/c10-4-9-7-2-1-3-8(9)6-11-5-7/h7-10H,1-6H2
InChIKeyRVDCTADOBHSRHI-UHFFFAOYSA-N
MW172.29 g/mol
LogP1.76
Rot. Bonds1

About 3-thiabicyclo[3.3.1]nonan-9-ylmethanol

3-thiabicyclo[3.3.1]nonan-9-ylmethanol (PubChem CID 115014091) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-thiabicyclo[3.3.1]nonan-9-ylmethanol.

Molecular Properties

Compound Name3-thiabicyclo[3.3.1]nonan-9-ylmethanol
PubChem CID115014091
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-thiabicyclo[3.3.1]nonan-9-ylmethanol
SMILESOCC1C2CCCC1CSC2
InChIInChI=1S/C9H16OS/c10-4-9-7-2-1-3-8(9)6-11-5-7/h7-10H,1-6H2
InChIKeyRVDCTADOBHSRHI-UHFFFAOYSA-N
XLogP1.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thiabicyclo[3.3.1]nonan-9-ylmethanol?
The IUPAC name of 3-thiabicyclo[3.3.1]nonan-9-ylmethanol (CID 115014091) is 3-thiabicyclo[3.3.1]nonan-9-ylmethanol.
What is the SMILES notation for 3-thiabicyclo[3.3.1]nonan-9-ylmethanol?
The canonical SMILES for 3-thiabicyclo[3.3.1]nonan-9-ylmethanol is OCC1C2CCCC1CSC2.
What is the InChIKey of 3-thiabicyclo[3.3.1]nonan-9-ylmethanol?
The InChIKey is RVDCTADOBHSRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c10-4-9-7-2-1-3-8(9)6-11-5-7/h7-10H,1-6H2.
What are the key properties of 3-thiabicyclo[3.3.1]nonan-9-ylmethanol?
3-thiabicyclo[3.3.1]nonan-9-ylmethanol has a molecular weight of 172.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiabicyclo[3.3.1]nonan-9-ylmethanol is sourced from PubChem (CID 115014091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).