1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol

C17H26N2OS — CID 79756075

IUPAC1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
SMILESCCCn1c(CC(O)CSC(C)(C)C)nc2ccccc21
InChIInChI=1S/C17H26N2OS/c1-5-10-19-15-9-7-6-8-14(15)18-16(19)11-13(20)12-21-17(2,3)4/h6-9,13,20H,5,10-12H2,1-4H3
InChIKeyAKAFGRULFIMBQK-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.88
Rot. Bonds6

About 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol

1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol (PubChem CID 79756075) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
PubChem CID79756075
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
SMILESCCCn1c(CC(O)CSC(C)(C)C)nc2ccccc21
InChIInChI=1S/C17H26N2OS/c1-5-10-19-15-9-7-6-8-14(15)18-16(19)11-13(20)12-21-17(2,3)4/h6-9,13,20H,5,10-12H2,1-4H3
InChIKeyAKAFGRULFIMBQK-UHFFFAOYSA-N
XLogP3.88
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(tert-butylamino)-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 79757629
3-methoxy-1-(1-propylbenzimidazol-2-yl)butan-2-ol
CID 79753547
1-(dimethylamino)-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 79754270
3-methoxy-3-methyl-1-(1-propylbenzimidazol-2-yl)pentan-2-ol
CID 116752064
5-methylsulfanyl-1-(1-propylbenzimidazol-2-yl)pentan-2-ol
CID 103089740
3,3-dimethyl-1-(1-propylbenzimidazol-2-yl)butan-2-amine
CID 79754185
1-cyclobutyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 103170121
1-(1-ethylbenzimidazol-2-yl)-4-methoxy-4-methylpentan-2-ol
CID 103027615
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
1-methylsulfanyl-N-propyl-3-(1-propylbenzimidazol-2-yl)propan-2-amine
CID 79756659
N,3,3-trimethyl-1-(1-propylbenzimidazol-2-yl)pentan-2-amine
CID 105007167
2,2-dimethyl-6-(1-propylbenzimidazol-2-yl)hexan-3-ol
CID 79757616

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol?
The IUPAC name of 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol (CID 79756075) is 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol?
The canonical SMILES for 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol is CCCn1c(CC(O)CSC(C)(C)C)nc2ccccc21.
What is the InChIKey of 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol?
The InChIKey is AKAFGRULFIMBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-5-10-19-15-9-7-6-8-14(15)18-16(19)11-13(20)12-21-17(2,3)4/h6-9,13,20H,5,10-12H2,1-4H3.
What are the key properties of 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol?
1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol has a molecular weight of 306.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol is sourced from PubChem (CID 79756075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).