4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol

C18H23NOS — CID 163454470

IUPAC4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol
SMILES[H]/N=C(\C)c1csc(-c2ccc(C(C)CCCC)cc2)c1O
InChIInChI=1S/C18H23NOS/c1-4-5-6-12(2)14-7-9-15(10-8-14)18-17(20)16(11-21-18)13(3)19/h7-12,19-20H,4-6H2,1-3H3/b19-13+
InChIKeyBJGRQIGKPOWRMO-CPNJWEJPSA-N
MW301.46 g/mol
LogP5.80
Rot. Bonds6

About 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol

4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol (PubChem CID 163454470) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol.

Molecular Properties

Compound Name4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol
PubChem CID163454470
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol
SMILES[H]/N=C(\C)c1csc(-c2ccc(C(C)CCCC)cc2)c1O
InChIInChI=1S/C18H23NOS/c1-4-5-6-12(2)14-7-9-15(10-8-14)18-17(20)16(11-21-18)13(3)19/h7-12,19-20H,4-6H2,1-3H3/b19-13+
InChIKeyBJGRQIGKPOWRMO-CPNJWEJPSA-N
XLogP5.80
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-hexan-2-ylphenol
CID 12579179
1-hexan-2-yl-4-phenylbenzene
CID 57161678
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
(4-hexan-2-ylphenyl)boronic acid
CID 178076965
4-hexan-2-ylbenzene-1,2-diol
CID 14595150
4-docosan-2-ylaniline
CID 22757336
1-[(2R)-hexan-2-yl]-4-methoxybenzene
CID 134898534
3-hexan-2-ylthiophene
CID 18454785
4-[6-(4-hydroxyphenyl)octan-2-yl]phenol
CID 23550616
4-hexan-2-yl-2-methoxyphenol
CID 10285881
4-octan-2-ylphenol;4-octylphenol
CID 157081049
1-butan-2-yl-4-octan-4-ylbenzene
CID 123736908

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol?
The IUPAC name of 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol (CID 163454470) is 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol.
What is the SMILES notation for 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol?
The canonical SMILES for 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol is [H]/N=C(\C)c1csc(-c2ccc(C(C)CCCC)cc2)c1O.
What is the InChIKey of 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol?
The InChIKey is BJGRQIGKPOWRMO-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H23NOS/c1-4-5-6-12(2)14-7-9-15(10-8-14)18-17(20)16(11-21-18)13(3)19/h7-12,19-20H,4-6H2,1-3H3/b19-13+.
What are the key properties of 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol?
4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol has a molecular weight of 301.46 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-2-(4-hexan-2-ylphenyl)thiophen-3-ol is sourced from PubChem (CID 163454470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).