3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene

C13H10S — CID 57273599

IUPAC3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCSc1ccc(-c2cc3cc-3c2)cc1
InChIInChI=1S/C13H10S/c1-14-13-4-2-9(3-5-13)10-6-11-8-12(11)7-10/h2-8H,1H3
InChIKeyDNXFRNIFSKBLAR-UHFFFAOYSA-N
MW198.29 g/mol
LogP4.06
Rot. Bonds2

About 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene

3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 57273599) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID57273599
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCSc1ccc(-c2cc3cc-3c2)cc1
InChIInChI=1S/C13H10S/c1-14-13-4-2-9(3-5-13)10-6-11-8-12(11)7-10/h2-8H,1H3
InChIKeyDNXFRNIFSKBLAR-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene (CID 57273599) is 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene is CSc1ccc(-c2cc3cc-3c2)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is DNXFRNIFSKBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-14-13-4-2-9(3-5-13)10-6-11-8-12(11)7-10/h2-8H,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene?
3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 198.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)bicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 57273599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).