(2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron

C15H19FeNO3S-6 — CID 175196507

IUPAC(2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron
SMILESCC(=O)[c-]1cccc1.N[C@@H](CS)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C7H7O.C5H5.C3H7NO2S.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;4-2(1-7)3(5)6;/h2-5H,1H3;1-5H;2,7H,1,4H2,(H,5,6);/q-1;-5;;/t;;2-;/m..0./s1
InChIKeyJTOBWINWTUSJOY-MNTSKLTCSA-N
MW349.23 g/mol
LogP2.34
Rot. Bonds3

About (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron

(2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron (PubChem CID 175196507) has the molecular formula C15H19FeNO3S-6 and a molecular weight of 349.23 g/mol. Its IUPAC name is (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron.

Molecular Properties

Compound Name(2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron
PubChem CID175196507
Molecular FormulaC15H19FeNO3S-6
Molecular Weight349.23 g/mol
Exact Mass349.05
IUPAC Name(2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron
SMILESCC(=O)[c-]1cccc1.N[C@@H](CS)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C7H7O.C5H5.C3H7NO2S.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;4-2(1-7)3(5)6;/h2-5H,1H3;1-5H;2,7H,1,4H2,(H,5,6);/q-1;-5;;/t;;2-;/m..0./s1
InChIKeyJTOBWINWTUSJOY-MNTSKLTCSA-N
XLogP2.34
TPSA80.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;iron
CID 87142909
(2R)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 87266348
(2S)-2-amino-3-sulfanylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 138731668
2-amino-3-sulfanylpropanoic acid
CID 21459566
CID 87623250
CID 87623250
2-amino-3-sulfanylpropanoic acid;hydrofluoride
CID 174867150
2-amino-3-sulfanylpropanoic acid;molecular oxygen
CID 141222911
2-amino-3-sulfanylpropanoic acid chloride
CID 22609099
sodium;(2R)-2-amino-3-sulfanylpropanoic acid;acetate
CID 167600455
sodium;2-amino-3-sulfanylpropanoic acid;hydride
CID 173209935
zinc;(2R)-2-amino-3-sulfanylpropanoic acid;oxygen(2-)
CID 157249919
(2S)-2-amino-3-sulfanylpropanoic acid;methane;hydrochloride
CID 87203931

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron?
The IUPAC name of (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron (CID 175196507) is (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron.
What is the SMILES notation for (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron?
The canonical SMILES for (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron is CC(=O)[c-]1cccc1.N[C@@H](CS)C(=O)O.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron?
The InChIKey is JTOBWINWTUSJOY-MNTSKLTCSA-N. The full InChI is InChI=1S/C7H7O.C5H5.C3H7NO2S.Fe/c1-6(8)7-4-2-3-5-7;1-2-4-5-3-1;4-2(1-7)3(5)6;/h2-5H,1H3;1-5H;2,7H,1,4H2,(H,5,6);/q-1;-5;;/t;;2-;/m..0./s1.
What are the key properties of (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron?
(2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron has a molecular weight of 349.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-sulfanylpropanoic acid;1-cyclopenta-2,4-dien-1-ylethanone;cyclopentane;iron is sourced from PubChem (CID 175196507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).