1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol

C16H22N2OS2 — CID 115386324

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol
SMILESCCC1SCCSC1C(O)Cc1nc2ccccc2n1C
InChIInChI=1S/C16H22N2OS2/c1-3-14-16(21-9-8-20-14)13(19)10-15-17-11-6-4-5-7-12(11)18(15)2/h4-7,13-14,16,19H,3,8-10H2,1-2H3
InChIKeyQRJCJQRVWRJTCF-UHFFFAOYSA-N
MW322.50 g/mol
LogP3.10
Rot. Bonds4

About 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol

1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol (PubChem CID 115386324) has the molecular formula C16H22N2OS2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol
PubChem CID115386324
Molecular FormulaC16H22N2OS2
Molecular Weight322.50 g/mol
Exact Mass322.12
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol
SMILESCCC1SCCSC1C(O)Cc1nc2ccccc2n1C
InChIInChI=1S/C16H22N2OS2/c1-3-14-16(21-9-8-20-14)13(19)10-15-17-11-6-4-5-7-12(11)18(15)2/h4-7,13-14,16,19H,3,8-10H2,1-2H3
InChIKeyQRJCJQRVWRJTCF-UHFFFAOYSA-N
XLogP3.10
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol 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

2-(1-methylbenzimidazol-2-yl)-1-(thiolan-2-yl)ethanol
CID 80622676
2-(1-methylbenzimidazol-2-yl)-1-(thiolan-3-yl)ethanol
CID 105111555
2-(1-methylbenzimidazol-2-yl)-1-(oxan-4-yl)ethanol
CID 79753334
1-(1-methylbenzimidazol-2-yl)pentane-2,3-diol
CID 103454668
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(1-methylbenzimidazol-2-yl)ethanol
CID 79756074
4-cyclopentyl-1-(1-methylbenzimidazol-2-yl)butan-2-ol
CID 115818515
2-(1-methylbenzimidazol-2-yl)-1-(2-methyloxolan-3-yl)ethanol
CID 115818385
2-(1-methylbenzimidazol-2-yl)-1-(3-methyloxolan-2-yl)ethanol
CID 115818506
3-methyl-1-(1-methylbenzimidazol-2-yl)butan-2-ol
CID 79753505
N-ethyl-2-(1-methylbenzimidazol-2-yl)-1-(thian-2-yl)ethanamine
CID 80626898
N-methyl-2-(1-methylbenzimidazol-2-yl)-1-(thiolan-2-yl)ethanamine
CID 80622599
1-cyclobutyl-2-(1-methylbenzimidazol-2-yl)ethanamine
CID 79750402

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol (CID 115386324) is 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol is CCC1SCCSC1C(O)Cc1nc2ccccc2n1C.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol?
The InChIKey is QRJCJQRVWRJTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS2/c1-3-14-16(21-9-8-20-14)13(19)10-15-17-11-6-4-5-7-12(11)18(15)2/h4-7,13-14,16,19H,3,8-10H2,1-2H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol?
1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol has a molecular weight of 322.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-2-(1-methylbenzimidazol-2-yl)ethanol is sourced from PubChem (CID 115386324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).