1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol

C20H22N2OS2 — CID 10904734

IUPAC1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol
SMILESCSC(SC)=C(C)C(O)(Cc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C20H22N2OS2/c1-14(19(24-2)25-3)20(23,15-9-5-4-6-10-15)13-18-21-16-11-7-8-12-17(16)22-18/h4-12,23H,13H2,1-3H3,(H,21,22)
InChIKeyCCDQMJALDXUOJN-UHFFFAOYSA-N
MW370.54 g/mol
LogP4.95
Rot. Bonds6

About 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol

1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol (PubChem CID 10904734) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol
PubChem CID10904734
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol
SMILESCSC(SC)=C(C)C(O)(Cc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C20H22N2OS2/c1-14(19(24-2)25-3)20(23,15-9-5-4-6-10-15)13-18-21-16-11-7-8-12-17(16)22-18/h4-12,23H,13H2,1-3H3,(H,21,22)
InChIKeyCCDQMJALDXUOJN-UHFFFAOYSA-N
XLogP4.95
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol (CID 10904734) is 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol is CSC(SC)=C(C)C(O)(Cc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol?
The InChIKey is CCDQMJALDXUOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-14(19(24-2)25-3)20(23,15-9-5-4-6-10-15)13-18-21-16-11-7-8-12-17(16)22-18/h4-12,23H,13H2,1-3H3,(H,21,22).
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol?
1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol has a molecular weight of 370.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-methyl-4,4-bis(methylsulfanyl)-2-phenylbut-3-en-2-ol is sourced from PubChem (CID 10904734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).