1-benzyl-2-iodo-3-phenylsulfanylbenzene

C19H15IS — CID 175054052

IUPAC1-benzyl-2-iodo-3-phenylsulfanylbenzene
SMILESIc1c(Cc2ccccc2)cccc1Sc1ccccc1
InChIInChI=1S/C19H15IS/c20-19-16(14-15-8-3-1-4-9-15)10-7-13-18(19)21-17-11-5-2-6-12-17/h1-13H,14H2
InChIKeyNIXIRGJCXGCJPF-UHFFFAOYSA-N
MW402.30 g/mol
LogP6.03
Rot. Bonds4

About 1-benzyl-2-iodo-3-phenylsulfanylbenzene

1-benzyl-2-iodo-3-phenylsulfanylbenzene (PubChem CID 175054052) has the molecular formula C19H15IS and a molecular weight of 402.30 g/mol. Its IUPAC name is 1-benzyl-2-iodo-3-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-benzyl-2-iodo-3-phenylsulfanylbenzene
PubChem CID175054052
Molecular FormulaC19H15IS
Molecular Weight402.30 g/mol
Exact Mass401.99
IUPAC Name1-benzyl-2-iodo-3-phenylsulfanylbenzene
SMILESIc1c(Cc2ccccc2)cccc1Sc1ccccc1
InChIInChI=1S/C19H15IS/c20-19-16(14-15-8-3-1-4-9-15)10-7-13-18(19)21-17-11-5-2-6-12-17/h1-13H,14H2
InChIKeyNIXIRGJCXGCJPF-UHFFFAOYSA-N
XLogP6.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3-benzyl-2-methoxyphenyl)sulfanyl-2-methoxybenzene
CID 141139496
(2-benzylphenyl)-oxosulfanium
CID 174505158
1-(2-bromoprop-2-enyl)-2-phenylsulfanylbenzene
CID 164667148
3-(2-phenylsulfanylphenyl)propanoic acid
CID 12551986
1-benzyl-3-(3-benzylphenyl)sulfanylbenzene
CID 141375916
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
(2R)-2-bromo-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100523970
N,N'-bis(2-benzylphenyl)oxamide
CID 2749119
[3-(2-methylphenyl)sulfanylphenyl]methanamine
CID 102818699
4-benzyl-1-(2-chloro-3-phenylsulfanylphenyl)-9H-fluorene
CID 150917961
1-(bromomethyl)-2-(4-iodophenyl)sulfanylbenzene
CID 172616541
(3-methyl-2-phenylsulfanylphenyl)methanamine
CID 107111253

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-iodo-3-phenylsulfanylbenzene?
The IUPAC name of 1-benzyl-2-iodo-3-phenylsulfanylbenzene (CID 175054052) is 1-benzyl-2-iodo-3-phenylsulfanylbenzene.
What is the SMILES notation for 1-benzyl-2-iodo-3-phenylsulfanylbenzene?
The canonical SMILES for 1-benzyl-2-iodo-3-phenylsulfanylbenzene is Ic1c(Cc2ccccc2)cccc1Sc1ccccc1.
What is the InChIKey of 1-benzyl-2-iodo-3-phenylsulfanylbenzene?
The InChIKey is NIXIRGJCXGCJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IS/c20-19-16(14-15-8-3-1-4-9-15)10-7-13-18(19)21-17-11-5-2-6-12-17/h1-13H,14H2.
What are the key properties of 1-benzyl-2-iodo-3-phenylsulfanylbenzene?
1-benzyl-2-iodo-3-phenylsulfanylbenzene has a molecular weight of 402.30 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-iodo-3-phenylsulfanylbenzene is sourced from PubChem (CID 175054052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).