(2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate

C20H24ClNO2S — CID 159376018

IUPAC(2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate
SMILESCCCCCCCCSC(=O)Oc1cc(Cl)ncc1-c1ccccc1
InChIInChI=1S/C20H24ClNO2S/c1-2-3-4-5-6-10-13-25-20(23)24-18-14-19(21)22-15-17(18)16-11-8-7-9-12-16/h7-9,11-12,14-15H,2-6,10,13H2,1H3
InChIKeyLKIDARAONOEYPB-UHFFFAOYSA-N
MW377.94 g/mol
LogP6.99
Rot. Bonds9

About (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate

(2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate (PubChem CID 159376018) has the molecular formula C20H24ClNO2S and a molecular weight of 377.94 g/mol. Its IUPAC name is (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate.

Molecular Properties

Compound Name(2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate
PubChem CID159376018
Molecular FormulaC20H24ClNO2S
Molecular Weight377.94 g/mol
Exact Mass377.12
IUPAC Name(2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate
SMILESCCCCCCCCSC(=O)Oc1cc(Cl)ncc1-c1ccccc1
InChIInChI=1S/C20H24ClNO2S/c1-2-3-4-5-6-10-13-25-20(23)24-18-14-19(21)22-15-17(18)16-11-8-7-9-12-16/h7-9,11-12,14-15H,2-6,10,13H2,1H3
InChIKeyLKIDARAONOEYPB-UHFFFAOYSA-N
XLogP6.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.94
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;3,5-dihydroxy-2-methylpyran-4-one
CID 87702206
3-decoxy-4-phenylbenzoyl chloride
CID 139626660
2-decoxy-6-phenylbenzoyl chloride
CID 54019687
S-decyl benzenecarbothioate
CID 11616108
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
6-heptylsulfanyl-3,4-diphenylpyridazine
CID 11035840
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
2-chloro-4-methoxy-5-pyridin-3-ylpyridine
CID 175166261
hexyl (2-phenylphenyl) carbonate
CID 67180373
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
1-octadecoxy-2-phenylbenzene
CID 70983974

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate?
The IUPAC name of (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate (CID 159376018) is (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate.
What is the SMILES notation for (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate?
The canonical SMILES for (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate is CCCCCCCCSC(=O)Oc1cc(Cl)ncc1-c1ccccc1.
What is the InChIKey of (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate?
The InChIKey is LKIDARAONOEYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO2S/c1-2-3-4-5-6-10-13-25-20(23)24-18-14-19(21)22-15-17(18)16-11-8-7-9-12-16/h7-9,11-12,14-15H,2-6,10,13H2,1H3.
What are the key properties of (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate?
(2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate has a molecular weight of 377.94 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-phenyl-4-pyridinyl) octylsulfanylformate is sourced from PubChem (CID 159376018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).