1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene

C14H13ClOS — CID 90464878

IUPAC1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene
SMILESCc1ccccc1OCSc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClOS/c1-11-4-2-3-5-14(11)16-10-17-13-8-6-12(15)7-9-13/h2-9H,10H2,1H3
InChIKeyMPVKFZRXZILVIA-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.78
Rot. Bonds4

About 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene

1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene (PubChem CID 90464878) has the molecular formula C14H13ClOS and a molecular weight of 264.78 g/mol. Its IUPAC name is 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene
PubChem CID90464878
Molecular FormulaC14H13ClOS
Molecular Weight264.78 g/mol
Exact Mass264.04
IUPAC Name1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene
SMILESCc1ccccc1OCSc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClOS/c1-11-4-2-3-5-14(11)16-10-17-13-8-6-12(15)7-9-13/h2-9H,10H2,1H3
InChIKeyMPVKFZRXZILVIA-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene?
The IUPAC name of 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene (CID 90464878) is 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene.
What is the SMILES notation for 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene?
The canonical SMILES for 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene is Cc1ccccc1OCSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene?
The InChIKey is MPVKFZRXZILVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClOS/c1-11-4-2-3-5-14(11)16-10-17-13-8-6-12(15)7-9-13/h2-9H,10H2,1H3.
What are the key properties of 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene?
1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene has a molecular weight of 264.78 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2-methylphenoxy)methylsulfanyl]benzene is sourced from PubChem (CID 90464878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).