2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid

C12H27ClN2O4S2 — CID 158077404

IUPAC2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid
SMILESCN(C)CCS.CN(C)CCSCC(=O)O.O=C(O)CCl
InChIInChI=1S/C6H13NO2S.C4H11NS.C2H3ClO2/c1-7(2)3-4-10-5-6(8)9;1-5(2)3-4-6;3-1-2(4)5/h3-5H2,1-2H3,(H,8,9);6H,3-4H2,1-2H3;1H2,(H,4,5)
InChIKeyFMNPXGIGRCAIMH-UHFFFAOYSA-N
MW362.95 g/mol
LogP1.15
Rot. Bonds8

About 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid

2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid (PubChem CID 158077404) has the molecular formula C12H27ClN2O4S2 and a molecular weight of 362.95 g/mol. Its IUPAC name is 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid
PubChem CID158077404
Molecular FormulaC12H27ClN2O4S2
Molecular Weight362.95 g/mol
Exact Mass362.11
IUPAC Name2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid
SMILESCN(C)CCS.CN(C)CCSCC(=O)O.O=C(O)CCl
InChIInChI=1S/C6H13NO2S.C4H11NS.C2H3ClO2/c1-7(2)3-4-10-5-6(8)9;1-5(2)3-4-6;3-1-2(4)5/h3-5H2,1-2H3,(H,8,9);6H,3-4H2,1-2H3;1H2,(H,4,5)
InChIKeyFMNPXGIGRCAIMH-UHFFFAOYSA-N
XLogP1.15
TPSA81.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.95
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid?
The IUPAC name of 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid (CID 158077404) is 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid is CN(C)CCS.CN(C)CCSCC(=O)O.O=C(O)CCl.
What is the InChIKey of 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid?
The InChIKey is FMNPXGIGRCAIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S.C4H11NS.C2H3ClO2/c1-7(2)3-4-10-5-6(8)9;1-5(2)3-4-6;3-1-2(4)5/h3-5H2,1-2H3,(H,8,9);6H,3-4H2,1-2H3;1H2,(H,4,5).
What are the key properties of 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid?
2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid has a molecular weight of 362.95 g/mol, XLogP of 1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetic acid;2-(dimethylamino)ethanethiol;2-[2-(dimethylamino)ethylsulfanyl]acetic acid is sourced from PubChem (CID 158077404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).