chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol

C30H35ClN3O2S+ — CID 143736542

IUPACchloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
SMILESCCC1CC[NH+](Cc2nc(C(O)(c3ccccc3)c3ccccc3)no2)CC1Sc1ccccc1.CCl
InChIInChI=1S/C29H31N3O2S.CH3Cl/c1-2-22-18-19-32(20-26(22)35-25-16-10-5-11-17-25)21-27-30-28(31-34-27)29(33,23-12-6-3-7-13-23)24-14-8-4-9-15-24;1-2/h3-17,22,26,33H,2,18-21H2,1H3;1H3/p+1
InChIKeyPFTVOIZABALOJF-UHFFFAOYSA-O
MW537.15 g/mol
LogP5.18
Rot. Bonds8

About chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol

chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol (PubChem CID 143736542) has the molecular formula C30H35ClN3O2S+ and a molecular weight of 537.15 g/mol. Its IUPAC name is chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol.

Molecular Properties

Compound Namechloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
PubChem CID143736542
Molecular FormulaC30H35ClN3O2S+
Molecular Weight537.15 g/mol
Exact Mass536.21
IUPAC Namechloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
SMILESCCC1CC[NH+](Cc2nc(C(O)(c3ccccc3)c3ccccc3)no2)CC1Sc1ccccc1.CCl
InChIInChI=1S/C29H31N3O2S.CH3Cl/c1-2-22-18-19-32(20-26(22)35-25-16-10-5-11-17-25)21-27-30-28(31-34-27)29(33,23-12-6-3-7-13-23)24-14-8-4-9-15-24;1-2/h3-17,22,26,33H,2,18-21H2,1H3;1H3/p+1
InChIKeyPFTVOIZABALOJF-UHFFFAOYSA-O
XLogP5.18
TPSA63.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.15
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The IUPAC name of chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol (CID 143736542) is chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol.
What is the SMILES notation for chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The canonical SMILES for chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol is CCC1CC[NH+](Cc2nc(C(O)(c3ccccc3)c3ccccc3)no2)CC1Sc1ccccc1.CCl.
What is the InChIKey of chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
The InChIKey is PFTVOIZABALOJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N3O2S.CH3Cl/c1-2-22-18-19-32(20-26(22)35-25-16-10-5-11-17-25)21-27-30-28(31-34-27)29(33,23-12-6-3-7-13-23)24-14-8-4-9-15-24;1-2/h3-17,22,26,33H,2,18-21H2,1H3;1H3/p+1.
What are the key properties of chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol has a molecular weight of 537.15 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;[5-[(4-ethyl-3-phenylsulfanylpiperidin-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol is sourced from PubChem (CID 143736542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).