1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate

C17H24NO3S- — CID 21294042

IUPAC1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
SMILESCCCCCOc1ccc(C(C)=O)c(O)c1CCC.N#C[S-]
InChIInChI=1S/C16H24O3.CHNS/c1-4-6-7-11-19-15-10-9-13(12(3)17)16(18)14(15)8-5-2;2-1-3/h9-10,18H,4-8,11H2,1-3H3;3H/p-1
InChIKeyKGGQPZKQXRBWOH-UHFFFAOYSA-M
MW322.45 g/mol
LogP4.13
Rot. Bonds8

About 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate

1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate (PubChem CID 21294042) has the molecular formula C17H24NO3S- and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate.

Molecular Properties

Compound Name1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
PubChem CID21294042
Molecular FormulaC17H24NO3S-
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
SMILESCCCCCOc1ccc(C(C)=O)c(O)c1CCC.N#C[S-]
InChIInChI=1S/C16H24O3.CHNS/c1-4-6-7-11-19-15-10-9-13(12(3)17)16(18)14(15)8-5-2;2-1-3/h9-10,18H,4-8,11H2,1-3H3;3H/p-1
InChIKeyKGGQPZKQXRBWOH-UHFFFAOYSA-M
XLogP4.13
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.13
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'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
4-[(E)-3-(4-acetyl-3-hydroxy-2-propylphenoxy)prop-1-enyl]benzonitrile
CID 13458140
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612
5-[5-[6-(4-acetyl-3-hydroxy-2-propylphenoxy)hexyl]tetrazol-1-yl]pentanenitrile
CID 15614920
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate?
The IUPAC name of 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate (CID 21294042) is 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate.
What is the SMILES notation for 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate?
The canonical SMILES for 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate is CCCCCOc1ccc(C(C)=O)c(O)c1CCC.N#C[S-].
What is the InChIKey of 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate?
The InChIKey is KGGQPZKQXRBWOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24O3.CHNS/c1-4-6-7-11-19-15-10-9-13(12(3)17)16(18)14(15)8-5-2;2-1-3/h9-10,18H,4-8,11H2,1-3H3;3H/p-1.
What are the key properties of 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate?
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate has a molecular weight of 322.45 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate is sourced from PubChem (CID 21294042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).