methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate

C12H19NO2S2 — CID 96503472

IUPACmethyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate
SMILESCOC(=O)C[C@H](C)SCc1csc(C(C)C)n1
InChIInChI=1S/C12H19NO2S2/c1-8(2)12-13-10(7-17-12)6-16-9(3)5-11(14)15-4/h7-9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyAWUXJQLQHPQGET-VIFPVBQESA-N
MW273.42 g/mol
LogP3.45
Rot. Bonds6

About methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate

methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate (PubChem CID 96503472) has the molecular formula C12H19NO2S2 and a molecular weight of 273.42 g/mol. Its IUPAC name is methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate
PubChem CID96503472
Molecular FormulaC12H19NO2S2
Molecular Weight273.42 g/mol
Exact Mass273.09
IUPAC Namemethyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate
SMILESCOC(=O)C[C@H](C)SCc1csc(C(C)C)n1
InChIInChI=1S/C12H19NO2S2/c1-8(2)12-13-10(7-17-12)6-16-9(3)5-11(14)15-4/h7-9H,5-6H2,1-4H3/t9-/m0/s1
InChIKeyAWUXJQLQHPQGET-VIFPVBQESA-N
XLogP3.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propan-1-amine
CID 66244562
methyl N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamate
CID 110728086
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]propanoic acid
CID 61229647
ethyl 2-(2-propan-2-yl-1,3-thiazol-4-yl)acetate
CID 10727325
methyl 3-[2-(1-ethylsulfanylethyl)-1,3-thiazol-4-yl]propanoate
CID 119050119
methyl 5-propan-2-yl-1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 102643863
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
methyl 2-[2-(1-amino-3-methylbutyl)-1,3-thiazol-4-yl]acetate
CID 112510215
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388
methyl 2-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]acetate
CID 78992497
N-ethyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
CID 91286036
2-chloro-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 166403785

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate?
The IUPAC name of methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate (CID 96503472) is methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate?
The canonical SMILES for methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate is COC(=O)C[C@H](C)SCc1csc(C(C)C)n1.
What is the InChIKey of methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate?
The InChIKey is AWUXJQLQHPQGET-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO2S2/c1-8(2)12-13-10(7-17-12)6-16-9(3)5-11(14)15-4/h7-9H,5-6H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate?
methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate has a molecular weight of 273.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 96503472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).