4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid

C13H14ClNO2S2 — CID 23032572

IUPAC4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=S)c1cccc(CCl)c1
InChIInChI=1S/C13H14ClNO2S2/c14-7-9-2-1-3-10(6-9)12(18)15-4-5-19-8-11(15)13(16)17/h1-3,6,11H,4-5,7-8H2,(H,16,17)
InChIKeyDBKWHRPHZHRFNJ-UHFFFAOYSA-N
MW315.85 g/mol
LogP2.60
Rot. Bonds3

About 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid

4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid (PubChem CID 23032572) has the molecular formula C13H14ClNO2S2 and a molecular weight of 315.85 g/mol. Its IUPAC name is 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid
PubChem CID23032572
Molecular FormulaC13H14ClNO2S2
Molecular Weight315.85 g/mol
Exact Mass315.02
IUPAC Name4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1C(=S)c1cccc(CCl)c1
InChIInChI=1S/C13H14ClNO2S2/c14-7-9-2-1-3-10(6-9)12(18)15-4-5-19-8-11(15)13(16)17/h1-3,6,11H,4-5,7-8H2,(H,16,17)
InChIKeyDBKWHRPHZHRFNJ-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376942
4-[(2S)-2-amino-3-phenylpropanoyl]thiomorpholine-3-carboxylic acid
CID 82905155
4-(2-amino-3-phenylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82904921
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218
4-(3-acetamidobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979434
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-[(2,6-dichlorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906756
4-(2-pyridin-3-ylacetyl)thiomorpholine-3-carboxylic acid
CID 82900776
3-[3-(methylsulfanylmethyl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359431
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid (CID 23032572) is 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1C(=S)c1cccc(CCl)c1.
What is the InChIKey of 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid?
The InChIKey is DBKWHRPHZHRFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S2/c14-7-9-2-1-3-10(6-9)12(18)15-4-5-19-8-11(15)13(16)17/h1-3,6,11H,4-5,7-8H2,(H,16,17).
What are the key properties of 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid?
4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid has a molecular weight of 315.85 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)benzenecarbothioyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 23032572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).