3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene

C10H13FS — CID 144552701

IUPAC3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene
SMILESFC1=CC(CSC2CC2)=CCC1
InChIInChI=1S/C10H13FS/c11-9-3-1-2-8(6-9)7-12-10-4-5-10/h2,6,10H,1,3-5,7H2
InChIKeyAKGJVNFZHKCDPF-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.46
Rot. Bonds3

About 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene

3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene (PubChem CID 144552701) has the molecular formula C10H13FS and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene
PubChem CID144552701
Molecular FormulaC10H13FS
Molecular Weight184.28 g/mol
Exact Mass184.07
IUPAC Name3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene
SMILESFC1=CC(CSC2CC2)=CCC1
InChIInChI=1S/C10H13FS/c11-9-3-1-2-8(6-9)7-12-10-4-5-10/h2,6,10H,1,3-5,7H2
InChIKeyAKGJVNFZHKCDPF-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene?
The IUPAC name of 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene (CID 144552701) is 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene?
The canonical SMILES for 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene is FC1=CC(CSC2CC2)=CCC1.
What is the InChIKey of 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene?
The InChIKey is AKGJVNFZHKCDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FS/c11-9-3-1-2-8(6-9)7-12-10-4-5-10/h2,6,10H,1,3-5,7H2.
What are the key properties of 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene?
3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene has a molecular weight of 184.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylsulfanylmethyl)-1-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 144552701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).