4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol

C17H19ClF2N2O4S2 — CID 142309735

IUPAC4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(c1cccnc1OC(F)F)N1CCC(O)(CO)C1.Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14F2N2O4S.C6H5ClS/c12-10(13)19-9-8(2-1-4-14-9)20(18)15-5-3-11(17,6-15)7-16;7-5-1-3-6(8)4-2-5/h1-2,4,10,16-17H,3,5-7H2;1-4,8H
InChIKeyGOLKTJRMNLFXHP-UHFFFAOYSA-N
MW452.93 g/mol
LogP2.76
Rot. Bonds5

About 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol

4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 142309735) has the molecular formula C17H19ClF2N2O4S2 and a molecular weight of 452.93 g/mol. Its IUPAC name is 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID142309735
Molecular FormulaC17H19ClF2N2O4S2
Molecular Weight452.93 g/mol
Exact Mass452.04
IUPAC Name4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(c1cccnc1OC(F)F)N1CCC(O)(CO)C1.Sc1ccc(Cl)cc1
InChIInChI=1S/C11H14F2N2O4S.C6H5ClS/c12-10(13)19-9-8(2-1-4-14-9)20(18)15-5-3-11(17,6-15)7-16;7-5-1-3-6(8)4-2-5/h1-2,4,10,16-17H,3,5-7H2;1-4,8H
InChIKeyGOLKTJRMNLFXHP-UHFFFAOYSA-N
XLogP2.76
TPSA82.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol (CID 142309735) is 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol is O=S(c1cccnc1OC(F)F)N1CCC(O)(CO)C1.Sc1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is GOLKTJRMNLFXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4S.C6H5ClS/c12-10(13)19-9-8(2-1-4-14-9)20(18)15-5-3-11(17,6-15)7-16;7-5-1-3-6(8)4-2-5/h1-2,4,10,16-17H,3,5-7H2;1-4,8H.
What are the key properties of 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 452.93 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 142309735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).