2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde

C12H13ClOS — CID 131071698

IUPAC2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde
SMILESO=CC1(Cc2cccc(Cl)c2)CCCS1
InChIInChI=1S/C12H13ClOS/c13-11-4-1-3-10(7-11)8-12(9-14)5-2-6-15-12/h1,3-4,7,9H,2,5-6,8H2
InChIKeyRHWHBZDIZXGOMC-UHFFFAOYSA-N
MW240.75 g/mol
LogP3.35
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde

2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde (PubChem CID 131071698) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde
PubChem CID131071698
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde
SMILESO=CC1(Cc2cccc(Cl)c2)CCCS1
InChIInChI=1S/C12H13ClOS/c13-11-4-1-3-10(7-11)8-12(9-14)5-2-6-15-12/h1,3-4,7,9H,2,5-6,8H2
InChIKeyRHWHBZDIZXGOMC-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chlorophenyl)methyl]oxolane-3-carbaldehyde
CID 130663247
1-[(3-chlorophenyl)methyl]cyclopentan-1-ol
CID 60798466
1-[(3-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797404
1-(3-chlorophenyl)cyclopentane-1-carbaldehyde
CID 14382190
3-[(3-chlorophenyl)methyl]thietan-3-ol
CID 83689574
1-[1-[(3-chlorophenyl)methyl]cyclopropyl]ethanamine
CID 82284005
1-[(3-chlorophenyl)methyl]-N-methylcyclopentan-1-amine
CID 82128067
1-(3-chlorophenyl)cyclohexane-1-carbaldehyde
CID 82127956
4-[2-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]thiophene-2-carbaldehyde
CID 118628846
1-[1-[(3-chlorophenyl)methyl]cyclopentyl]-N-methylmethanamine
CID 62726411
3-[[(3-chlorophenyl)methyl-methylamino]methyl]oxane-3-carbaldehyde
CID 63739911
2-[(3-chlorophenyl)methyl]-2-methylpyrrolidine;hydrochloride
CID 122156828

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde?
The IUPAC name of 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde (CID 131071698) is 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde is O=CC1(Cc2cccc(Cl)c2)CCCS1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde?
The InChIKey is RHWHBZDIZXGOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c13-11-4-1-3-10(7-11)8-12(9-14)5-2-6-15-12/h1,3-4,7,9H,2,5-6,8H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde?
2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde has a molecular weight of 240.75 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]thiolane-2-carbaldehyde is sourced from PubChem (CID 131071698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).