benzenecarbonothioyloxymethyl 2-methylpropanoate

C12H14O3S — CID 139615023

IUPACbenzenecarbonothioyloxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=S)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-9(2)11(13)14-8-15-12(16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyFURNPOJKXBFCLO-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.54
Rot. Bonds4

About benzenecarbonothioyloxymethyl 2-methylpropanoate

benzenecarbonothioyloxymethyl 2-methylpropanoate (PubChem CID 139615023) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is benzenecarbonothioyloxymethyl 2-methylpropanoate.

Molecular Properties

Compound Namebenzenecarbonothioyloxymethyl 2-methylpropanoate
PubChem CID139615023
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Namebenzenecarbonothioyloxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=S)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-9(2)11(13)14-8-15-12(16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyFURNPOJKXBFCLO-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzenecarbodithioic acid;2-hydroxyethyl 2-methylpropanoate
CID 86674215
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
O-[2-(4-chlorophenyl)propyl] benzenecarbothioate
CID 87433599
2-phenylpropyl 2-methylpropanoate
CID 576240
N-ethyl-3-phenyl-3-sulfanylidenepropanamide
CID 121218710
[(2S)-2-aminopropanoyl]oxymethyl 2-methylpropanoate
CID 155408739
O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
CID 175129518
(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
anisole;ethyl 2-methylpropanoate
CID 177064087
diphenylthallanyl 2-methylpropanoate
CID 16704178

Frequently Asked Questions

What is the IUPAC name of benzenecarbonothioyloxymethyl 2-methylpropanoate?
The IUPAC name of benzenecarbonothioyloxymethyl 2-methylpropanoate (CID 139615023) is benzenecarbonothioyloxymethyl 2-methylpropanoate.
What is the SMILES notation for benzenecarbonothioyloxymethyl 2-methylpropanoate?
The canonical SMILES for benzenecarbonothioyloxymethyl 2-methylpropanoate is CC(C)C(=O)OCOC(=S)c1ccccc1.
What is the InChIKey of benzenecarbonothioyloxymethyl 2-methylpropanoate?
The InChIKey is FURNPOJKXBFCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9(2)11(13)14-8-15-12(16)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of benzenecarbonothioyloxymethyl 2-methylpropanoate?
benzenecarbonothioyloxymethyl 2-methylpropanoate has a molecular weight of 238.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarbonothioyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 139615023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).