4-(2-fluoroethyl)thian-3-ol

C7H13FOS — CID 115012988

IUPAC4-(2-fluoroethyl)thian-3-ol
SMILESOC1CSCCC1CCF
InChIInChI=1S/C7H13FOS/c8-3-1-6-2-4-10-5-7(6)9/h6-7,9H,1-5H2
InChIKeyPPLAPYJLUQPLQU-UHFFFAOYSA-N
MW164.24 g/mol
LogP1.46
Rot. Bonds2

About 4-(2-fluoroethyl)thian-3-ol

4-(2-fluoroethyl)thian-3-ol (PubChem CID 115012988) has the molecular formula C7H13FOS and a molecular weight of 164.24 g/mol. Its IUPAC name is 4-(2-fluoroethyl)thian-3-ol.

Molecular Properties

Compound Name4-(2-fluoroethyl)thian-3-ol
PubChem CID115012988
Molecular FormulaC7H13FOS
Molecular Weight164.24 g/mol
Exact Mass164.07
IUPAC Name4-(2-fluoroethyl)thian-3-ol
SMILESOC1CSCCC1CCF
InChIInChI=1S/C7H13FOS/c8-3-1-6-2-4-10-5-7(6)9/h6-7,9H,1-5H2
InChIKeyPPLAPYJLUQPLQU-UHFFFAOYSA-N
XLogP1.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)thian-3-ol?
The IUPAC name of 4-(2-fluoroethyl)thian-3-ol (CID 115012988) is 4-(2-fluoroethyl)thian-3-ol.
What is the SMILES notation for 4-(2-fluoroethyl)thian-3-ol?
The canonical SMILES for 4-(2-fluoroethyl)thian-3-ol is OC1CSCCC1CCF.
What is the InChIKey of 4-(2-fluoroethyl)thian-3-ol?
The InChIKey is PPLAPYJLUQPLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FOS/c8-3-1-6-2-4-10-5-7(6)9/h6-7,9H,1-5H2.
What are the key properties of 4-(2-fluoroethyl)thian-3-ol?
4-(2-fluoroethyl)thian-3-ol has a molecular weight of 164.24 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)thian-3-ol is sourced from PubChem (CID 115012988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).