(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene

C9H8F3IS — CID 101153777

IUPAC(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene
SMILESFC(Sc1ccccc1)C(F)(F)CI
InChIInChI=1S/C9H8F3IS/c10-8(9(11,12)6-13)14-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyNGMJVYKUIPMCSY-UHFFFAOYSA-N
MW332.13 g/mol
LogP4.14
Rot. Bonds4

About (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene

(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene (PubChem CID 101153777) has the molecular formula C9H8F3IS and a molecular weight of 332.13 g/mol. Its IUPAC name is (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene.

Molecular Properties

Compound Name(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene
PubChem CID101153777
Molecular FormulaC9H8F3IS
Molecular Weight332.13 g/mol
Exact Mass331.93
IUPAC Name(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene
SMILESFC(Sc1ccccc1)C(F)(F)CI
InChIInChI=1S/C9H8F3IS/c10-8(9(11,12)6-13)14-7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyNGMJVYKUIPMCSY-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-1,2,2-trifluoroethyl)sulfanylbenzene
CID 15639803
1,1,1,3,3,3-hexafluoropropan-2-ylsulfanylbenzene
CID 12567444
4,4,4-trifluoro-3-phenylsulfanylbutan-1-ol
CID 102489892
1-fluoropropan-2-ylsulfanylbenzene
CID 15563457
1-[bis(phenylsulfanyl)methyl]-4-(trifluoromethyl)benzene
CID 14604424
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
3-fluoro-3-phenylsulfanylpropanenitrile
CID 14764831
bis(trifluoromethylsulfonyl)methylsulfanylbenzene
CID 162538123
(2,2,2-trifluoro-1-methoxyethyl)sulfanylbenzene
CID 11276083
1,1,1-trifluorohex-5-en-3-ylsulfanylbenzene
CID 14959289
1-(2,2,2-trifluoro-1-phenylsulfanylethyl)naphthalene
CID 14297319
2,2-difluoro-3-phenylsulfanylpropan-1-amine
CID 105455412

Frequently Asked Questions

What is the IUPAC name of (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene?
The IUPAC name of (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene (CID 101153777) is (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene.
What is the SMILES notation for (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene?
The canonical SMILES for (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene is FC(Sc1ccccc1)C(F)(F)CI.
What is the InChIKey of (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene?
The InChIKey is NGMJVYKUIPMCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IS/c10-8(9(11,12)6-13)14-7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene?
(1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene has a molecular weight of 332.13 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2-trifluoro-3-iodopropyl)sulfanylbenzene is sourced from PubChem (CID 101153777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).