(1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol

C18H21F2NO3S2 — CID 95161421

IUPAC(1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol
SMILESO=S(=O)(Cc1csc(C2CCCCC2)n1)C[C@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2NO3S2/c19-15-7-6-13(8-16(15)20)17(22)11-26(23,24)10-14-9-25-18(21-14)12-4-2-1-3-5-12/h6-9,12,17,22H,1-5,10-11H2/t17-/m0/s1
InChIKeyJCVRVBCJYJFQIY-KRWDZBQOSA-N
MW401.50 g/mol
LogP4.12
Rot. Bonds6

About (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol

(1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol (PubChem CID 95161421) has the molecular formula C18H21F2NO3S2 and a molecular weight of 401.50 g/mol. Its IUPAC name is (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol
PubChem CID95161421
Molecular FormulaC18H21F2NO3S2
Molecular Weight401.50 g/mol
Exact Mass401.09
IUPAC Name(1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol
SMILESO=S(=O)(Cc1csc(C2CCCCC2)n1)C[C@H](O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2NO3S2/c19-15-7-6-13(8-16(15)20)17(22)11-26(23,24)10-14-9-25-18(21-14)12-4-2-1-3-5-12/h6-9,12,17,22H,1-5,10-11H2/t17-/m0/s1
InChIKeyJCVRVBCJYJFQIY-KRWDZBQOSA-N
XLogP4.12
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol?
The IUPAC name of (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol (CID 95161421) is (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol is O=S(=O)(Cc1csc(C2CCCCC2)n1)C[C@H](O)c1ccc(F)c(F)c1.
What is the InChIKey of (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol?
The InChIKey is JCVRVBCJYJFQIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21F2NO3S2/c19-15-7-6-13(8-16(15)20)17(22)11-26(23,24)10-14-9-25-18(21-14)12-4-2-1-3-5-12/h6-9,12,17,22H,1-5,10-11H2/t17-/m0/s1.
What are the key properties of (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol?
(1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol has a molecular weight of 401.50 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(2-cyclohexyl-1,3-thiazol-4-yl)methylsulfonyl]-1-(3,4-difluorophenyl)ethanol is sourced from PubChem (CID 95161421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).