2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid

C14H21NO2S — CID 113386089

IUPAC2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(NC(C)CC(C)C)c1C(=O)O
InChIInChI=1S/C14H21NO2S/c1-9(2)8-10(3)15-11-6-5-7-12(18-4)13(11)14(16)17/h5-7,9-10,15H,8H2,1-4H3,(H,16,17)
InChIKeyDIIRIVPFJNGYSN-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.95
Rot. Bonds6

About 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid

2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid (PubChem CID 113386089) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid
PubChem CID113386089
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid
SMILESCSc1cccc(NC(C)CC(C)C)c1C(=O)O
InChIInChI=1S/C14H21NO2S/c1-9(2)8-10(3)15-11-6-5-7-12(18-4)13(11)14(16)17/h5-7,9-10,15H,8H2,1-4H3,(H,16,17)
InChIKeyDIIRIVPFJNGYSN-UHFFFAOYSA-N
XLogP3.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(but-3-yn-2-ylamino)-6-methylsulfanylbenzoic acid
CID 114420219
2-methylsulfanyl-6-(1-thiophen-2-ylethylamino)benzoic acid
CID 113386093
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
3-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 55107408
2-[(4-hydroxycyclohexyl)methylamino]-6-methylsulfanylbenzoic acid
CID 106137636
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-methylsulfanyl-6-(thian-4-ylmethylamino)benzoic acid
CID 113488278
2-chloro-6-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 63723969
2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
CID 62502774

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid?
The IUPAC name of 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid (CID 113386089) is 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid?
The canonical SMILES for 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid is CSc1cccc(NC(C)CC(C)C)c1C(=O)O.
What is the InChIKey of 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid?
The InChIKey is DIIRIVPFJNGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-9(2)8-10(3)15-11-6-5-7-12(18-4)13(11)14(16)17/h5-7,9-10,15H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid?
2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentan-2-ylamino)-6-methylsulfanylbenzoic acid is sourced from PubChem (CID 113386089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).