2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran

C19H17IS2 — CID 134911240

IUPAC2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran
SMILESCCSC1=S(I)C(c2ccccc2)=CC(c2ccccc2)=C1
InChIInChI=1S/C19H17IS2/c1-2-21-19-14-17(15-9-5-3-6-10-15)13-18(22(19)20)16-11-7-4-8-12-16/h3-14H,2H2,1H3
InChIKeyNFPGEVWWOPGRAI-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.63
Rot. Bonds3

About 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran

2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran (PubChem CID 134911240) has the molecular formula C19H17IS2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran.

Molecular Properties

Compound Name2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran
PubChem CID134911240
Molecular FormulaC19H17IS2
Molecular Weight436.38 g/mol
Exact Mass435.98
IUPAC Name2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran
SMILESCCSC1=S(I)C(c2ccccc2)=CC(c2ccccc2)=C1
InChIInChI=1S/C19H17IS2/c1-2-21-19-14-17(15-9-5-3-6-10-15)13-18(22(19)20)16-11-7-4-8-12-16/h3-14H,2H2,1H3
InChIKeyNFPGEVWWOPGRAI-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(ethylsulfanyl)-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-triene
CID 134912936
ethylsulfanylbenzene;dihydrochloride
CID 18353835
(2,4,6-triphenylthiopyran-1-yl) acetate
CID 12657262
2-ethylsulfanyl-5-methyl-4-phenyl-1,3-thiazole
CID 21435668
2-ethylsulfanyl-1-(4-phenylphenyl)ethanol
CID 65455892
5-ethylsulfanyl-6-phenylpyrimidine-2,4-diamine
CID 12619924
1,1'-biphenyl;methanol;propane
CID 91033003
azane;1,1'-biphenyl;butane
CID 155168826
2-ethylsulfanyl-5-phenylaniline
CID 68787727
2-chloro-3-ethylsulfanyl-5-phenylpyridine
CID 146231750
benzene;1,1'-biphenyl;ethane
CID 158550617
N-[(1S)-1-phenylethyl]-N-[(N-[(1S)-1-phenylethyl]anilino)disulfanyl]aniline
CID 59444440

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran?
The IUPAC name of 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran (CID 134911240) is 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran.
What is the SMILES notation for 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran?
The canonical SMILES for 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran is CCSC1=S(I)C(c2ccccc2)=CC(c2ccccc2)=C1.
What is the InChIKey of 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran?
The InChIKey is NFPGEVWWOPGRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IS2/c1-2-21-19-14-17(15-9-5-3-6-10-15)13-18(22(19)20)16-11-7-4-8-12-16/h3-14H,2H2,1H3.
What are the key properties of 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran?
2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran has a molecular weight of 436.38 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-iodo-4,6-diphenylthiopyran is sourced from PubChem (CID 134911240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).