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

C14H20ClNO2S — CID 114864378

IUPACmethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(Cl)ccc1CNCC(C)C
InChIInChI=1S/C14H20ClNO2S/c1-10(2)7-16-8-11-4-5-12(15)6-13(11)19-9-14(17)18-3/h4-6,10,16H,7-9H2,1-3H3
InChIKeyYNUYKMBVYUHATE-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.35
Rot. Bonds7

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

methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate (PubChem CID 114864378) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
PubChem CID114864378
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Namemethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
SMILESCOC(=O)CSc1cc(Cl)ccc1CNCC(C)C
InChIInChI=1S/C14H20ClNO2S/c1-10(2)7-16-8-11-4-5-12(15)6-13(11)19-9-14(17)18-3/h4-6,10,16H,7-9H2,1-3H3
InChIKeyYNUYKMBVYUHATE-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864394
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
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 114865527
methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate
CID 63056201
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301
N-[[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114864151
methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 114865525
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate (CID 114864378) is methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate is COC(=O)CSc1cc(Cl)ccc1CNCC(C)C.
What is the InChIKey of methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is YNUYKMBVYUHATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-10(2)7-16-8-11-4-5-12(15)6-13(11)19-9-14(17)18-3/h4-6,10,16H,7-9H2,1-3H3.
What are the key properties of methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate?
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 301.84 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 114864378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).