1-chloroethyl thiophen-2-ylmethyl carbonate

C8H9ClO3S — CID 19937872

IUPAC1-chloroethyl thiophen-2-ylmethyl carbonate
SMILESCC(Cl)OC(=O)OCc1cccs1
InChIInChI=1S/C8H9ClO3S/c1-6(9)12-8(10)11-5-7-3-2-4-13-7/h2-4,6H,5H2,1H3
InChIKeyNNFNAXXCLDVMAD-UHFFFAOYSA-N
MW220.68 g/mol
LogP2.99
Rot. Bonds3

About 1-chloroethyl thiophen-2-ylmethyl carbonate

1-chloroethyl thiophen-2-ylmethyl carbonate (PubChem CID 19937872) has the molecular formula C8H9ClO3S and a molecular weight of 220.68 g/mol. Its IUPAC name is 1-chloroethyl thiophen-2-ylmethyl carbonate.

Molecular Properties

Compound Name1-chloroethyl thiophen-2-ylmethyl carbonate
PubChem CID19937872
Molecular FormulaC8H9ClO3S
Molecular Weight220.68 g/mol
Exact Mass220.00
IUPAC Name1-chloroethyl thiophen-2-ylmethyl carbonate
SMILESCC(Cl)OC(=O)OCc1cccs1
InChIInChI=1S/C8H9ClO3S/c1-6(9)12-8(10)11-5-7-3-2-4-13-7/h2-4,6H,5H2,1H3
InChIKeyNNFNAXXCLDVMAD-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

thiophen-2-ylmethyl 3-amino-2-hydroxypropanoate
CID 66167892
thiophen-2-ylmethyl 2-amino-2-thiophen-2-ylacetate
CID 115285074
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
CID 104503252
thiophen-2-ylmethyl 5-chloro-2-propan-2-ylpyrimidine-4-carboxylate
CID 62047338
3-methyl-2-(thiophen-2-ylmethoxy)butanehydrazide
CID 63568785
3-methoxy-1-thiophen-2-ylbutan-2-one
CID 79616178
(2R)-2-(2-thiophen-2-ylethoxy)propanoic acid
CID 104875253
thiophen-2-ylmethyl 6-chloropyridine-2-carboxylate
CID 63840046

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl thiophen-2-ylmethyl carbonate?
The IUPAC name of 1-chloroethyl thiophen-2-ylmethyl carbonate (CID 19937872) is 1-chloroethyl thiophen-2-ylmethyl carbonate.
What is the SMILES notation for 1-chloroethyl thiophen-2-ylmethyl carbonate?
The canonical SMILES for 1-chloroethyl thiophen-2-ylmethyl carbonate is CC(Cl)OC(=O)OCc1cccs1.
What is the InChIKey of 1-chloroethyl thiophen-2-ylmethyl carbonate?
The InChIKey is NNFNAXXCLDVMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3S/c1-6(9)12-8(10)11-5-7-3-2-4-13-7/h2-4,6H,5H2,1H3.
What are the key properties of 1-chloroethyl thiophen-2-ylmethyl carbonate?
1-chloroethyl thiophen-2-ylmethyl carbonate has a molecular weight of 220.68 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl thiophen-2-ylmethyl carbonate is sourced from PubChem (CID 19937872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).