[(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol

C18H25F2NOS — CID 42346583

IUPAC[(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol
SMILESOC[C@@]1(Cc2ccc(F)cc2F)CCCN(C2CCSCC2)C1
InChIInChI=1S/C18H25F2NOS/c19-15-3-2-14(17(20)10-15)11-18(13-22)6-1-7-21(12-18)16-4-8-23-9-5-16/h2-3,10,16,22H,1,4-9,11-13H2/t18-/m1/s1
InChIKeyVHNVRTFFEMGIGK-GOSISDBHSA-N
MW341.47 g/mol
LogP3.48
Rot. Bonds4

About [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol

[(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol (PubChem CID 42346583) has the molecular formula C18H25F2NOS and a molecular weight of 341.47 g/mol. Its IUPAC name is [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol
PubChem CID42346583
Molecular FormulaC18H25F2NOS
Molecular Weight341.47 g/mol
Exact Mass341.16
IUPAC Name[(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol
SMILESOC[C@@]1(Cc2ccc(F)cc2F)CCCN(C2CCSCC2)C1
InChIInChI=1S/C18H25F2NOS/c19-15-3-2-14(17(20)10-15)11-18(13-22)6-1-7-21(12-18)16-4-8-23-9-5-16/h2-3,10,16,22H,1,4-9,11-13H2/t18-/m1/s1
InChIKeyVHNVRTFFEMGIGK-GOSISDBHSA-N
XLogP3.48
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol?
The IUPAC name of [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol (CID 42346583) is [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol?
The canonical SMILES for [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol is OC[C@@]1(Cc2ccc(F)cc2F)CCCN(C2CCSCC2)C1.
What is the InChIKey of [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol?
The InChIKey is VHNVRTFFEMGIGK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25F2NOS/c19-15-3-2-14(17(20)10-15)11-18(13-22)6-1-7-21(12-18)16-4-8-23-9-5-16/h2-3,10,16,22H,1,4-9,11-13H2/t18-/m1/s1.
What are the key properties of [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol?
[(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol has a molecular weight of 341.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2,4-difluorophenyl)methyl]-1-(thian-4-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 42346583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).