3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol

C18H17IOS — CID 67145776

IUPAC3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol
SMILESOCC=C(c1ccc(I)cc1)c1ccc(SC2CC2)cc1
InChIInChI=1S/C18H17IOS/c19-15-5-1-13(2-6-15)18(11-12-20)14-3-7-16(8-4-14)21-17-9-10-17/h1-8,11,17,20H,9-10,12H2
InChIKeyQPQPCULRIONKEW-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.97
Rot. Bonds5

About 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol

3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol (PubChem CID 67145776) has the molecular formula C18H17IOS and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol
PubChem CID67145776
Molecular FormulaC18H17IOS
Molecular Weight408.30 g/mol
Exact Mass408.00
IUPAC Name3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol
SMILESOCC=C(c1ccc(I)cc1)c1ccc(SC2CC2)cc1
InChIInChI=1S/C18H17IOS/c19-15-5-1-13(2-6-15)18(11-12-20)14-3-7-16(8-4-14)21-17-9-10-17/h1-8,11,17,20H,9-10,12H2
InChIKeyQPQPCULRIONKEW-UHFFFAOYSA-N
XLogP4.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol?
The IUPAC name of 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol (CID 67145776) is 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol.
What is the SMILES notation for 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol?
The canonical SMILES for 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol is OCC=C(c1ccc(I)cc1)c1ccc(SC2CC2)cc1.
What is the InChIKey of 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol?
The InChIKey is QPQPCULRIONKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IOS/c19-15-5-1-13(2-6-15)18(11-12-20)14-3-7-16(8-4-14)21-17-9-10-17/h1-8,11,17,20H,9-10,12H2.
What are the key properties of 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol?
3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol has a molecular weight of 408.30 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopropylsulfanylphenyl)-3-(4-iodophenyl)prop-2-en-1-ol is sourced from PubChem (CID 67145776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).