4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one

C14H18N2O2S — CID 82334968

IUPAC4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one
SMILESCCOc1ccc2c(c1)nc(CS)n2CCC(C)=O
InChIInChI=1S/C14H18N2O2S/c1-3-18-11-4-5-13-12(8-11)15-14(9-19)16(13)7-6-10(2)17/h4-5,8,19H,3,6-7,9H2,1-2H3
InChIKeyNKMKGHAIPCPTTN-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.84
Rot. Bonds6

About 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one

4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one (PubChem CID 82334968) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one
PubChem CID82334968
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one
SMILESCCOc1ccc2c(c1)nc(CS)n2CCC(C)=O
InChIInChI=1S/C14H18N2O2S/c1-3-18-11-4-5-13-12(8-11)15-14(9-19)16(13)7-6-10(2)17/h4-5,8,19H,3,6-7,9H2,1-2H3
InChIKeyNKMKGHAIPCPTTN-UHFFFAOYSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-ethoxy-1-(3-oxobutyl)benzimidazol-2-yl]acetic acid
CID 82334641
4-[5-ethoxy-2-(3-hydroxypropyl)benzimidazol-1-yl]butan-2-one
CID 82334847
(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol
CID 82334952
(5-propan-2-yloxy-1-propylbenzimidazol-2-yl)methanethiol
CID 82335413
2-(chloromethyl)-5-ethoxy-1-propylbenzimidazole
CID 82334898
(1-butyl-5-propan-2-yloxybenzimidazol-2-yl)methanethiol
CID 82335414
2-(5-ethoxy-1-hexylbenzimidazol-2-yl)ethanamine
CID 82334679
(5-ethoxy-1-ethylbenzimidazol-2-yl)methanamine
CID 82334703
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid
CID 25239345
2-[2-(aminomethyl)-5-ethoxybenzimidazol-1-yl]-N,N-dimethylethanamine
CID 82334711
3-(5-ethoxy-1-propylbenzimidazol-2-yl)propan-1-amine
CID 82334661

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one?
The IUPAC name of 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one (CID 82334968) is 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one?
The canonical SMILES for 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one is CCOc1ccc2c(c1)nc(CS)n2CCC(C)=O.
What is the InChIKey of 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one?
The InChIKey is NKMKGHAIPCPTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-18-11-4-5-13-12(8-11)15-14(9-19)16(13)7-6-10(2)17/h4-5,8,19H,3,6-7,9H2,1-2H3.
What are the key properties of 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one?
4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one has a molecular weight of 278.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 82334968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).