3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde

C9H11ClO3S3 — CID 57240457

IUPAC3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde
SMILESCSc1sc(C=O)c(Cl)c1S(=O)(=O)C(C)C
InChIInChI=1S/C9H11ClO3S3/c1-5(2)16(12,13)8-7(10)6(4-11)15-9(8)14-3/h4-5H,1-3H3
InChIKeyTZWPCXJPQUPRKF-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.12
Rot. Bonds4

About 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde

3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde (PubChem CID 57240457) has the molecular formula C9H11ClO3S3 and a molecular weight of 298.84 g/mol. Its IUPAC name is 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde
PubChem CID57240457
Molecular FormulaC9H11ClO3S3
Molecular Weight298.84 g/mol
Exact Mass297.96
IUPAC Name3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde
SMILESCSc1sc(C=O)c(Cl)c1S(=O)(=O)C(C)C
InChIInChI=1S/C9H11ClO3S3/c1-5(2)16(12,13)8-7(10)6(4-11)15-9(8)14-3/h4-5H,1-3H3
InChIKeyTZWPCXJPQUPRKF-UHFFFAOYSA-N
XLogP3.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde?
The IUPAC name of 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde (CID 57240457) is 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde.
What is the SMILES notation for 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde?
The canonical SMILES for 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde is CSc1sc(C=O)c(Cl)c1S(=O)(=O)C(C)C.
What is the InChIKey of 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde?
The InChIKey is TZWPCXJPQUPRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S3/c1-5(2)16(12,13)8-7(10)6(4-11)15-9(8)14-3/h4-5H,1-3H3.
What are the key properties of 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde?
3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde has a molecular weight of 298.84 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carbaldehyde is sourced from PubChem (CID 57240457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).