2-sulfanylbenzoic acid;tetrabutylazanium

C23H42NO2S+ — CID 174440001

IUPAC2-sulfanylbenzoic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1S
InChIInChI=1S/C16H36N.C7H6O2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)5-3-1-2-4-6(5)10/h5-16H2,1-4H3;1-4,10H,(H,8,9)/q+1;
InChIKeyTUNXXCRPWRATMX-UHFFFAOYSA-N
MW396.66 g/mol
LogP6.68
Rot. Bonds13

About 2-sulfanylbenzoic acid;tetrabutylazanium

2-sulfanylbenzoic acid;tetrabutylazanium (PubChem CID 174440001) has the molecular formula C23H42NO2S+ and a molecular weight of 396.66 g/mol. Its IUPAC name is 2-sulfanylbenzoic acid;tetrabutylazanium.

Molecular Properties

Compound Name2-sulfanylbenzoic acid;tetrabutylazanium
PubChem CID174440001
Molecular FormulaC23H42NO2S+
Molecular Weight396.66 g/mol
Exact Mass396.29
IUPAC Name2-sulfanylbenzoic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1S
InChIInChI=1S/C16H36N.C7H6O2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)5-3-1-2-4-6(5)10/h5-16H2,1-4H3;1-4,10H,(H,8,9)/q+1;
InChIKeyTUNXXCRPWRATMX-UHFFFAOYSA-N
XLogP6.68
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylbenzoic acid
CID 5443
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
decane;phthalic acid
CID 158763790
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
2-(2-carboxyphenyl)sulfinylbenzoic acid;tetraoctylazanium
CID 67856140
docosane;2-hydroxybenzoic acid
CID 161423500
phthalate;tris(tetrabutylazanium);formate
CID 159902658
CID 159889030
CID 159889030
2-(2-carboxyphenyl)sulfinylbenzoate;tetrapentylazanium
CID 159793510
2-iodobenzoate;tetrabutylazanium
CID 156506348
hexanamide;phthalic acid
CID 159778698
2-amino-2-phenylacetate;tetrabutylazanium
CID 141256319

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylbenzoic acid;tetrabutylazanium?
The IUPAC name of 2-sulfanylbenzoic acid;tetrabutylazanium (CID 174440001) is 2-sulfanylbenzoic acid;tetrabutylazanium.
What is the SMILES notation for 2-sulfanylbenzoic acid;tetrabutylazanium?
The canonical SMILES for 2-sulfanylbenzoic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)c1ccccc1S.
What is the InChIKey of 2-sulfanylbenzoic acid;tetrabutylazanium?
The InChIKey is TUNXXCRPWRATMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C7H6O2S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-7(9)5-3-1-2-4-6(5)10/h5-16H2,1-4H3;1-4,10H,(H,8,9)/q+1;.
What are the key properties of 2-sulfanylbenzoic acid;tetrabutylazanium?
2-sulfanylbenzoic acid;tetrabutylazanium has a molecular weight of 396.66 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylbenzoic acid;tetrabutylazanium is sourced from PubChem (CID 174440001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).