(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone

C12H13ClN2O3S — CID 115611698

IUPAC(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCS1
InChIInChI=1S/C12H13ClN2O3S/c1-8-7-14(4-5-19-8)12(16)10-6-9(13)2-3-11(10)15(17)18/h2-3,6,8H,4-5,7H2,1H3
InChIKeyFIFCKWYLLGYDLW-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.83
Rot. Bonds2

About (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone

(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone (PubChem CID 115611698) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
PubChem CID115611698
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCS1
InChIInChI=1S/C12H13ClN2O3S/c1-8-7-14(4-5-19-8)12(16)10-6-9(13)2-3-11(10)15(17)18/h2-3,6,8H,4-5,7H2,1H3
InChIKeyFIFCKWYLLGYDLW-UHFFFAOYSA-N
XLogP2.83
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692
(5-chloro-2-nitrophenyl)-(7-thiophen-2-yl-1,4-thiazepan-4-yl)methanone
CID 90632699
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(4-amino-3-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611717

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone (CID 115611698) is (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone is CC1CN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCS1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone?
The InChIKey is FIFCKWYLLGYDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-8-7-14(4-5-19-8)12(16)10-6-9(13)2-3-11(10)15(17)18/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone?
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone has a molecular weight of 300.77 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 115611698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).