1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid

C19H30N2O3S2 — CID 163933435

IUPAC1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCn1c(=S)[nH]c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C19H30N2O3S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-18-13-12-16(26(22,23)24)15-17(18)20-19(21)25/h12-13,15H,2-11,14H2,1H3,(H,20,25)(H,22,23,24)
InChIKeyRKQZTCUJNXTATC-UHFFFAOYSA-N
MW398.59 g/mol
LogP5.87
Rot. Bonds12

About 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid

1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid (PubChem CID 163933435) has the molecular formula C19H30N2O3S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid
PubChem CID163933435
Molecular FormulaC19H30N2O3S2
Molecular Weight398.59 g/mol
Exact Mass398.17
IUPAC Name1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid
SMILESCCCCCCCCCCCCn1c(=S)[nH]c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C19H30N2O3S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-18-13-12-16(26(22,23)24)15-17(18)20-19(21)25/h12-13,15H,2-11,14H2,1H3,(H,20,25)(H,22,23,24)
InChIKeyRKQZTCUJNXTATC-UHFFFAOYSA-N
XLogP5.87
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119
1-ethyl-2-sulfanylidene-3H-benzimidazole-5-sulfonamide
CID 4961642
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
6-chloro-5-fluoro-3-octyl-1H-benzimidazole-2-thione
CID 115569113
5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
tert-butyl 2-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 90953748
2-[(3S)-3-amino-3-methylpentyl]-1-octadecylbenzimidazole-5-sulfonic acid
CID 98160417
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
2-pentadecylsulfanyl-1-(4-sulfobutyl)benzimidazole-5-sulfonic acid
CID 11330649
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid?
The IUPAC name of 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid (CID 163933435) is 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid?
The canonical SMILES for 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid is CCCCCCCCCCCCn1c(=S)[nH]c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid?
The InChIKey is RKQZTCUJNXTATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-18-13-12-16(26(22,23)24)15-17(18)20-19(21)25/h12-13,15H,2-11,14H2,1H3,(H,20,25)(H,22,23,24).
What are the key properties of 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid?
1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid has a molecular weight of 398.59 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-sulfanylidene-3H-benzimidazole-5-sulfonic acid is sourced from PubChem (CID 163933435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).