tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate

C16H24ClNO2S — CID 116687766

IUPACtert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
SMILESCC(C)NCc1c(Cl)cccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClNO2S/c1-11(2)18-9-12-13(17)7-6-8-14(12)21-10-15(19)20-16(3,4)5/h6-8,11,18H,9-10H2,1-5H3
InChIKeyLAIWGNFSTYMKBP-UHFFFAOYSA-N
MW329.89 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate

tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate (PubChem CID 116687766) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
PubChem CID116687766
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
SMILESCC(C)NCc1c(Cl)cccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClNO2S/c1-11(2)18-9-12-13(17)7-6-8-14(12)21-10-15(19)20-16(3,4)5/h6-8,11,18H,9-10H2,1-5H3
InChIKeyLAIWGNFSTYMKBP-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 114865294
methyl 2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylacetate
CID 63807317
N-[[2-chloro-6-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809010
tert-butyl 2-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]sulfanylacetate
CID 116687827
tert-butyl 2-[2-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 116687821
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
N-[[2-chloro-6-(4-methoxyphenyl)sulfanylphenyl]methyl]propan-2-amine
CID 63804574
tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 116687791
tert-butyl 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetate
CID 81378736
tert-butyl 2-[(2-chloro-6-methoxyphenyl)methylamino]acetate
CID 115635465
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanamide
CID 114319688
tert-butyl 2-[2-amino-1-(2-chlorophenyl)propyl]sulfanylacetate
CID 116686908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate (CID 116687766) is tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate is CC(C)NCc1c(Cl)cccc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is LAIWGNFSTYMKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-11(2)18-9-12-13(17)7-6-8-14(12)21-10-15(19)20-16(3,4)5/h6-8,11,18H,9-10H2,1-5H3.
What are the key properties of tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate has a molecular weight of 329.89 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 116687766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).