methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate

C7H11NO2S2 — CID 7129347

IUPACmethyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N=C=S
InChIInChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyHNBACGFGPNFPAF-LURJTMIESA-N
MW205.30 g/mol
LogP1.38
Rot. Bonds5

About methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate

methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate (PubChem CID 7129347) has the molecular formula C7H11NO2S2 and a molecular weight of 205.30 g/mol. Its IUPAC name is methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate
PubChem CID7129347
Molecular FormulaC7H11NO2S2
Molecular Weight205.30 g/mol
Exact Mass205.02
IUPAC Namemethyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N=C=S
InChIInChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKeyHNBACGFGPNFPAF-LURJTMIESA-N
XLogP1.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
methyl (2R)-2-isothiocyanatopropanoate
CID 7131461
methyl 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoate
CID 21326428
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
2-amino-4-methylsulfanylbutanoic acid;ethoxyethane
CID 141375461
methyl 2-bromo-3-(4-methylsulfanylbutan-2-ylamino)propanoate
CID 103265842
methyl 3-hydroxy-5-methylsulfanyl-2-propan-2-ylpentanoate
CID 62394214
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 2-isocyanatohexanoate
CID 22163534
methyl (2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoate
CID 57183267

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate (CID 7129347) is methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N=C=S.
What is the InChIKey of methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate?
The InChIKey is HNBACGFGPNFPAF-LURJTMIESA-N. The full InChI is InChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate?
methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate has a molecular weight of 205.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isothiocyanato-4-methylsulfanylbutanoate is sourced from PubChem (CID 7129347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).