1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene

C11H17FS — CID 139457569

IUPAC1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCCCSCC1=C(F)C(C)CC=C1
InChIInChI=1S/C11H17FS/c1-3-7-13-8-10-6-4-5-9(2)11(10)12/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyIWMKEBGZWHQSRQ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.95
Rot. Bonds4

About 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene

1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 139457569) has the molecular formula C11H17FS and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID139457569
Molecular FormulaC11H17FS
Molecular Weight200.32 g/mol
Exact Mass200.10
IUPAC Name1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCCCSCC1=C(F)C(C)CC=C1
InChIInChI=1S/C11H17FS/c1-3-7-13-8-10-6-4-5-9(2)11(10)12/h4,6,9H,3,5,7-8H2,1-2H3
InChIKeyIWMKEBGZWHQSRQ-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
6-butan-2-yl-2-fluoro-3,4-dihydro-2H-thiopyran
CID 67802537
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
5-(Cyclopentylsulfanylmethyl)-2-fluoro-3-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 89434586
2-Ethyl-3-methyl-5-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 89749970
5-ethyl-2-fluoro-1-[(Z)-hex-4-en-3-ylidene]-1-methylthiopyran
CID 91181752
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
6-Fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 123972244

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene (CID 139457569) is 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene is CCCSCC1=C(F)C(C)CC=C1.
What is the InChIKey of 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is IWMKEBGZWHQSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FS/c1-3-7-13-8-10-6-4-5-9(2)11(10)12/h4,6,9H,3,5,7-8H2,1-2H3.
What are the key properties of 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene?
1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 200.32 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139457569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).