methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate

C14H16ClNO3S — CID 96508157

IUPACmethyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO3S/c1-19-13(17)8-12-9-20-6-5-16(12)14(18)10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m0/s1
InChIKeyPLWXMAULNQADEK-LBPRGKRZSA-N
MW313.81 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate

methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate (PubChem CID 96508157) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate
PubChem CID96508157
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Namemethyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CSCCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClNO3S/c1-19-13(17)8-12-9-20-6-5-16(12)14(18)10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m0/s1
InChIKeyPLWXMAULNQADEK-LBPRGKRZSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3R)-4-(4-propan-2-ylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215677
methyl 2-[(3S)-4-(2-methylquinoline-6-carbonyl)thiomorpholin-3-yl]acetate
CID 124575714
methyl 2-[(3R)-4-(4-ethylbenzoyl)thiomorpholin-3-yl]acetate
CID 97215675
methyl 2-[(3S)-4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)thiomorpholin-3-yl]acetate
CID 96508154
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
(3-chlorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331531
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-[3-(cyclopropylmethylsulfamoyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210899
2-[4-[3-(3-methylbut-2-enoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210824
2-[4-[3-(2-ethoxyphenyl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 120520688
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate (CID 96508157) is methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate is COC(=O)C[C@H]1CSCCN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate?
The InChIKey is PLWXMAULNQADEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-19-13(17)8-12-9-20-6-5-16(12)14(18)10-3-2-4-11(15)7-10/h2-4,7,12H,5-6,8-9H2,1H3/t12-/m0/s1.
What are the key properties of methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate?
methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate has a molecular weight of 313.81 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-4-(3-chlorobenzoyl)thiomorpholin-3-yl]acetate is sourced from PubChem (CID 96508157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).