3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate

C22H25NO3S — CID 13368612

IUPAC3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
SMILESCCCc1c(OCc2ccc(CCCSC#N)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25NO3S/c1-3-5-20-21(12-11-19(16(2)24)22(20)25)26-14-18-9-7-17(8-10-18)6-4-13-27-15-23/h7-12,25H,3-6,13-14H2,1-2H3
InChIKeySFORRWHKZHOIFM-UHFFFAOYSA-N
MW383.51 g/mol
LogP5.27
Rot. Bonds10

About 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate

3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate (PubChem CID 13368612) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate.

Molecular Properties

Compound Name3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
PubChem CID13368612
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
SMILESCCCc1c(OCc2ccc(CCCSC#N)cc2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H25NO3S/c1-3-5-20-21(12-11-19(16(2)24)22(20)25)26-14-18-9-7-17(8-10-18)6-4-13-27-15-23/h7-12,25H,3-6,13-14H2,1-2H3
InChIKeySFORRWHKZHOIFM-UHFFFAOYSA-N
XLogP5.27
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
6-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599579
2-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenoxy]pyridine-3-carbonitrile
CID 59599533
3-[1-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]ethenyl]benzonitrile;3-[1-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]ethenyl]benzonitrile
CID 158824847
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
CID 11620001

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate?
The IUPAC name of 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate (CID 13368612) is 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate.
What is the SMILES notation for 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate?
The canonical SMILES for 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate is CCCc1c(OCc2ccc(CCCSC#N)cc2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate?
The InChIKey is SFORRWHKZHOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-3-5-20-21(12-11-19(16(2)24)22(20)25)26-14-18-9-7-17(8-10-18)6-4-13-27-15-23/h7-12,25H,3-6,13-14H2,1-2H3.
What are the key properties of 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate?
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate has a molecular weight of 383.51 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate is sourced from PubChem (CID 13368612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).