[(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate

C15H13ClO2S2 — CID 162967695

IUPAC[(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate
SMILESCC#Cc1ccc(-c2ccc([C@H](CCl)OC(C)=O)s2)s1
InChIInChI=1S/C15H13ClO2S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(9-16)18-10(2)17/h5-8,12H,9H2,1-2H3/t12-/m0/s1
InChIKeyQUOHJJFNCJEZGR-LBPRGKRZSA-N
MW324.85 g/mol
LogP4.69
Rot. Bonds4

About [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate

[(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate (PubChem CID 162967695) has the molecular formula C15H13ClO2S2 and a molecular weight of 324.85 g/mol. Its IUPAC name is [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate
PubChem CID162967695
Molecular FormulaC15H13ClO2S2
Molecular Weight324.85 g/mol
Exact Mass324.00
IUPAC Name[(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate
SMILESCC#Cc1ccc(-c2ccc([C@H](CCl)OC(C)=O)s2)s1
InChIInChI=1S/C15H13ClO2S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(9-16)18-10(2)17/h5-8,12H,9H2,1-2H3/t12-/m0/s1
InChIKeyQUOHJJFNCJEZGR-LBPRGKRZSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate?
The IUPAC name of [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate (CID 162967695) is [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate?
The canonical SMILES for [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate is CC#Cc1ccc(-c2ccc([C@H](CCl)OC(C)=O)s2)s1.
What is the InChIKey of [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate?
The InChIKey is QUOHJJFNCJEZGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13ClO2S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(9-16)18-10(2)17/h5-8,12H,9H2,1-2H3/t12-/m0/s1.
What are the key properties of [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate?
[(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate has a molecular weight of 324.85 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate is sourced from PubChem (CID 162967695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).