tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate

C16H24ClNO2S — CID 114865294

IUPACtert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
SMILESCC(C)NCc1cc(Cl)ccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClNO2S/c1-11(2)18-9-12-8-13(17)6-7-14(12)21-10-15(19)20-16(3,4)5/h6-8,11,18H,9-10H2,1-5H3
InChIKeyCYIJGTYGHNFXON-UHFFFAOYSA-N
MW329.89 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate

tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate (PubChem CID 114865294) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
PubChem CID114865294
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
SMILESCC(C)NCc1cc(Cl)ccc1SCC(=O)OC(C)(C)C
InChIInChI=1S/C16H24ClNO2S/c1-11(2)18-9-12-8-13(17)6-7-14(12)21-10-15(19)20-16(3,4)5/h6-8,11,18H,9-10H2,1-5H3
InChIKeyCYIJGTYGHNFXON-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-[3-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 116687766
tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
CID 116687775
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 114865527
methyl 2-[4-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864381
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
N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 114864276
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 114864751
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetamide
CID 114231437
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
tert-butyl 2-[2-(propylaminomethyl)phenyl]sulfanylacetate
CID 116687791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate (CID 114865294) is tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate is CC(C)NCc1cc(Cl)ccc1SCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
The InChIKey is CYIJGTYGHNFXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-11(2)18-9-12-8-13(17)6-7-14(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-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate?
tert-butyl 2-[4-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-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate is sourced from PubChem (CID 114865294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).