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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Related Compounds

6-butyl-4-(trifluoromethyl)-2H-thiopyran
CID 22712813
6-fluoro-3-methyl-5-methylidene-6H-1-benzothiophene
CID 89233565
5-(4,5-Difluoro-6-methylidenecyclohexa-2,4-dien-1-yl)sulfanyl-1,2-difluoro-6-methylidenecyclohexa-1,3-diene
CID 141168975
2-Ethyl-3-fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 142489054
1-Ethylsulfanyl-4-fluorocyclohexa-1,3-diene
CID 144390204
1-Fluoro-4-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 153601051
1-(2-Methylcyclopropyl)sulfanyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 163505482
5-(4-Fluorocyclohexa-1,3-dien-1-yl)sulfanyl-1,3-dimethylcyclohexa-1,3-diene
CID 167148407
3-[(1E,3Z)-1-fluoropenta-1,3-dienyl]-2,5,8,9-tetrahydro-1-benzothiepine
CID 170063910
1-Fluoro-2-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 171806626
(5E)-5-(4-fluorocyclohexa-2,4-dien-1-ylidene)-2H-thiophene
CID 91927670
1-(1-Tert-butylsulfanylethyl)-4-fluorobenzene-6-ide
CID 101857950

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).