4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine

C11H15F2NS — CID 118618090

IUPAC4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine
SMILESCC1=C(F)CC(N2CCSCC2)C=C1F
InChIInChI=1S/C11H15F2NS/c1-8-10(12)6-9(7-11(8)13)14-2-4-15-5-3-14/h6,9H,2-5,7H2,1H3
InChIKeyCDCLWMQUNAJJRX-UHFFFAOYSA-N
MW231.31 g/mol
LogP2.90
Rot. Bonds1

About 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine

4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine (PubChem CID 118618090) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine.

Molecular Properties

Compound Name4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine
PubChem CID118618090
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine
SMILESCC1=C(F)CC(N2CCSCC2)C=C1F
InChIInChI=1S/C11H15F2NS/c1-8-10(12)6-9(7-11(8)13)14-2-4-15-5-3-14/h6,9H,2-5,7H2,1H3
InChIKeyCDCLWMQUNAJJRX-UHFFFAOYSA-N
XLogP2.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine?
The IUPAC name of 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine (CID 118618090) is 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine.
What is the SMILES notation for 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine?
The canonical SMILES for 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine is CC1=C(F)CC(N2CCSCC2)C=C1F.
What is the InChIKey of 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine?
The InChIKey is CDCLWMQUNAJJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c1-8-10(12)6-9(7-11(8)13)14-2-4-15-5-3-14/h6,9H,2-5,7H2,1H3.
What are the key properties of 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine?
4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine has a molecular weight of 231.31 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)thiomorpholine is sourced from PubChem (CID 118618090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).