(1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate

C10H16N2O2S — CID 13314917

IUPAC(1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate
SMILESCn1ccnc1SCOC(=O)C(C)(C)C
InChIInChI=1S/C10H16N2O2S/c1-10(2,3)8(13)14-7-15-9-11-5-6-12(9)4/h5-6H,7H2,1-4H3
InChIKeySYSDDKIYIAVNBN-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.06
Rot. Bonds3

About (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate

(1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate (PubChem CID 13314917) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate
PubChem CID13314917
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name(1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate
SMILESCn1ccnc1SCOC(=O)C(C)(C)C
InChIInChI=1S/C10H16N2O2S/c1-10(2,3)8(13)14-7-15-9-11-5-6-12(9)4/h5-6H,7H2,1-4H3
InChIKeySYSDDKIYIAVNBN-UHFFFAOYSA-N
XLogP2.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
1H-Imidazolium, 1-((2,2-dimethyl-1-oxopropoxy)methyl)-2-((hydroxyimino)methyl)-3-methyl-, chloride
CID 135705437
1H-Imidazolium, 1,3-diethyl-, acetate (1:1)
CID 86673486
O-Ethyl S-(1-methyl-1H-imidazol-2-yl) thiocarbonate
CID 68132
Propionic acid, 2-methyl-2-(1-methylimidazol-2-ylthio)-
CID 3062573
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
CID 53303034
Diethyl (1-methyl-2-imidazolylthio)malonate
CID 7080021
1-Ethyl-3-methylimidazolium propionate
CID 25056655
1-Ethyl-3-methylimidazolium n-butyrate
CID 25056656
1-Butyl-3-methylimidazolium propionate
CID 25056657
Methyl 3-(1H-imidazol-1-yl)-2-methylpropanoate
CID 43398324
1-Propyl-3-methylimidazolium acetate
CID 89288526

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate?
The IUPAC name of (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate (CID 13314917) is (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate.
What is the SMILES notation for (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate?
The canonical SMILES for (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate is Cn1ccnc1SCOC(=O)C(C)(C)C.
What is the InChIKey of (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate?
The InChIKey is SYSDDKIYIAVNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-10(2,3)8(13)14-7-15-9-11-5-6-12(9)4/h5-6H,7H2,1-4H3.
What are the key properties of (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate?
(1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate has a molecular weight of 228.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)sulfanylmethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 13314917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).