5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride

C13H11ClO2S — CID 146324619

IUPAC5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride
SMILESCc1ccccc1CSc1ccc(C(=O)Cl)o1
InChIInChI=1S/C13H11ClO2S/c1-9-4-2-3-5-10(9)8-17-12-7-6-11(16-12)13(14)15/h2-7H,8H2,1H3
InChIKeyNICBWYGNYAQKQR-UHFFFAOYSA-N
MW266.75 g/mol
LogP4.26
Rot. Bonds4

About 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride

5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride (PubChem CID 146324619) has the molecular formula C13H11ClO2S and a molecular weight of 266.75 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride.

Molecular Properties

Compound Name5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride
PubChem CID146324619
Molecular FormulaC13H11ClO2S
Molecular Weight266.75 g/mol
Exact Mass266.02
IUPAC Name5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride
SMILESCc1ccccc1CSc1ccc(C(=O)Cl)o1
InChIInChI=1S/C13H11ClO2S/c1-9-4-2-3-5-10(9)8-17-12-7-6-11(16-12)13(14)15/h2-7H,8H2,1H3
InChIKeyNICBWYGNYAQKQR-UHFFFAOYSA-N
XLogP4.26
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-carbohydrazide
CID 63580707
5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943541
5-[(5-carbonochloridoylfuran-2-yl)methyl]furan-2-carbonyl chloride
CID 12733577
5-[(2-methylphenyl)sulfanylmethyl]furan-2-carbohydrazide
CID 63582719
4-[(2-methylphenyl)methylsulfanyl]phenol
CID 60865685
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
lithium;sodium;(4-bromo-3,5-dimethylpyrazol-1-yl)-[5-[(2-methylphenyl)methylsulfanyl]furan-2-yl]methanone;(E)-3-bromo-4-iminopent-2-en-2-amine;hydride;methyl 5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylate;methyl 5-nitrofuran-2-carboxylate;(2-methylphenyl)methanethiol;5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride;5-[(2-methylphenyl)methylsulfanyl]furan-2-carboxylic acid;hydroxide
CID 160546945
3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 64695857
4-[(2-methylphenyl)methylsulfanylmethyl]phenol
CID 18959071
[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 55112779
2-(2-methylphenyl)acetic acid
CID 67440217
N-cyclopentyl-5-[(2-methylphenyl)methylsulfanylmethyl]furan-2-carboxamide
CID 4207390

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride?
The IUPAC name of 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride (CID 146324619) is 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride.
What is the SMILES notation for 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride?
The canonical SMILES for 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride is Cc1ccccc1CSc1ccc(C(=O)Cl)o1.
What is the InChIKey of 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride?
The InChIKey is NICBWYGNYAQKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2S/c1-9-4-2-3-5-10(9)8-17-12-7-6-11(16-12)13(14)15/h2-7H,8H2,1H3.
What are the key properties of 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride?
5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride has a molecular weight of 266.75 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methylsulfanyl]furan-2-carbonyl chloride is sourced from PubChem (CID 146324619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).