ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate

C15H22ClNO2S — CID 114864394

IUPACethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(Cl)ccc1CNCC(C)C
InChIInChI=1S/C15H22ClNO2S/c1-4-19-15(18)10-20-14-7-13(16)6-5-12(14)9-17-8-11(2)3/h5-7,11,17H,4,8-10H2,1-3H3
InChIKeyJSKHGNMQOJHTHY-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.74
Rot. Bonds8

About ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate

ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate (PubChem CID 114864394) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
PubChem CID114864394
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(Cl)ccc1CNCC(C)C
InChIInChI=1S/C15H22ClNO2S/c1-4-19-15(18)10-20-14-7-13(16)6-5-12(14)9-17-8-11(2)3/h5-7,11,17H,4,8-10H2,1-3H3
InChIKeyJSKHGNMQOJHTHY-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
ethyl 2-[5-bromo-2-(methylaminomethyl)phenyl]sulfanylacetate
CID 63809447
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 63807506
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301
ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 63807861
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate (CID 114864394) is ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate is CCOC(=O)CSc1cc(Cl)ccc1CNCC(C)C.
What is the InChIKey of ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is JSKHGNMQOJHTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-4-19-15(18)10-20-14-7-13(16)6-5-12(14)9-17-8-11(2)3/h5-7,11,17H,4,8-10H2,1-3H3.
What are the key properties of ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate?
ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 315.87 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 114864394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).