2-[sulfino(thiophen-2-yl)amino]octanedioic acid

C12H17NO6S2 — CID 90908616

IUPAC2-[sulfino(thiophen-2-yl)amino]octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)N(c1cccs1)S(=O)O
InChIInChI=1S/C12H17NO6S2/c14-11(15)7-3-1-2-5-9(12(16)17)13(21(18)19)10-6-4-8-20-10/h4,6,8-9H,1-3,5,7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWSYCXGFBMHUOPU-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.18
Rot. Bonds10

About 2-[sulfino(thiophen-2-yl)amino]octanedioic acid

2-[sulfino(thiophen-2-yl)amino]octanedioic acid (PubChem CID 90908616) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[sulfino(thiophen-2-yl)amino]octanedioic acid.

Molecular Properties

Compound Name2-[sulfino(thiophen-2-yl)amino]octanedioic acid
PubChem CID90908616
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name2-[sulfino(thiophen-2-yl)amino]octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)N(c1cccs1)S(=O)O
InChIInChI=1S/C12H17NO6S2/c14-11(15)7-3-1-2-5-9(12(16)17)13(21(18)19)10-6-4-8-20-10/h4,6,8-9H,1-3,5,7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyWSYCXGFBMHUOPU-UHFFFAOYSA-N
XLogP2.18
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[butanoyl(thiophen-2-yl)amino]hexanoic acid
CID 57198799
11-thiophen-2-yloxyundecanoic acid
CID 69270363
2-phenyloctadecanedioic acid
CID 23016344
2-[methyl(thiophen-2-yl)carbamoyl]propanedioic acid
CID 175014913
2-[2-carboxyethyl(thiophene-2-carbonyl)amino]pentanoic acid
CID 82324463
(4R)-4-amino-4-thiophen-2-ylbutanoic acid
CID 28744265
4-amino-4-thiophen-2-ylbutanoic acid
CID 21318673
2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid
CID 169227887
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
decanedioic acid;thiophene
CID 174517613
henicosane-1,11,21-tricarboxylic acid
CID 12632759
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of 2-[sulfino(thiophen-2-yl)amino]octanedioic acid?
The IUPAC name of 2-[sulfino(thiophen-2-yl)amino]octanedioic acid (CID 90908616) is 2-[sulfino(thiophen-2-yl)amino]octanedioic acid.
What is the SMILES notation for 2-[sulfino(thiophen-2-yl)amino]octanedioic acid?
The canonical SMILES for 2-[sulfino(thiophen-2-yl)amino]octanedioic acid is O=C(O)CCCCCC(C(=O)O)N(c1cccs1)S(=O)O.
What is the InChIKey of 2-[sulfino(thiophen-2-yl)amino]octanedioic acid?
The InChIKey is WSYCXGFBMHUOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S2/c14-11(15)7-3-1-2-5-9(12(16)17)13(21(18)19)10-6-4-8-20-10/h4,6,8-9H,1-3,5,7H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[sulfino(thiophen-2-yl)amino]octanedioic acid?
2-[sulfino(thiophen-2-yl)amino]octanedioic acid has a molecular weight of 335.40 g/mol, XLogP of 2.18, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[sulfino(thiophen-2-yl)amino]octanedioic acid is sourced from PubChem (CID 90908616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).