2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene

C16H14ClF2IS — CID 58022557

IUPAC2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene
SMILESFC(F)c1cccc(Sc2ccc(CCCI)c(Cl)c2)c1
InChIInChI=1S/C16H14ClF2IS/c17-15-10-14(7-6-11(15)4-2-8-20)21-13-5-1-3-12(9-13)16(18)19/h1,3,5-7,9-10,16H,2,4,8H2
InChIKeyXBCRBLGCAQLRPN-UHFFFAOYSA-N
MW438.71 g/mol
LogP6.80
Rot. Bonds6

About 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene

2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene (PubChem CID 58022557) has the molecular formula C16H14ClF2IS and a molecular weight of 438.71 g/mol. Its IUPAC name is 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene.

Molecular Properties

Compound Name2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene
PubChem CID58022557
Molecular FormulaC16H14ClF2IS
Molecular Weight438.71 g/mol
Exact Mass437.95
IUPAC Name2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene
SMILESFC(F)c1cccc(Sc2ccc(CCCI)c(Cl)c2)c1
InChIInChI=1S/C16H14ClF2IS/c17-15-10-14(7-6-11(15)4-2-8-20)21-13-5-1-3-12(9-13)16(18)19/h1,3,5-7,9-10,16H,2,4,8H2
InChIKeyXBCRBLGCAQLRPN-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.71
LogP ≤ 56.80
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene?
The IUPAC name of 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene (CID 58022557) is 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene.
What is the SMILES notation for 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene?
The canonical SMILES for 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene is FC(F)c1cccc(Sc2ccc(CCCI)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene?
The InChIKey is XBCRBLGCAQLRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2IS/c17-15-10-14(7-6-11(15)4-2-8-20)21-13-5-1-3-12(9-13)16(18)19/h1,3,5-7,9-10,16H,2,4,8H2.
What are the key properties of 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene?
2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene has a molecular weight of 438.71 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(difluoromethyl)phenyl]sulfanyl-1-(3-iodopropyl)benzene is sourced from PubChem (CID 58022557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).