4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene

C20H31FS — CID 59545823

IUPAC4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(CCC2CCC(CSC(C)(C)C)CC2)cc1F
InChIInChI=1S/C20H31FS/c1-15-5-6-17(13-19(15)21)10-7-16-8-11-18(12-9-16)14-22-20(2,3)4/h5-6,13,16,18H,7-12,14H2,1-4H3
InChIKeyLWLVNXNMQOGACA-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.40
Rot. Bonds5

About 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene

4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene (PubChem CID 59545823) has the molecular formula C20H31FS and a molecular weight of 322.53 g/mol. Its IUPAC name is 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene
PubChem CID59545823
Molecular FormulaC20H31FS
Molecular Weight322.53 g/mol
Exact Mass322.21
IUPAC Name4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene
SMILESCc1ccc(CCC2CCC(CSC(C)(C)C)CC2)cc1F
InChIInChI=1S/C20H31FS/c1-15-5-6-17(13-19(15)21)10-7-16-8-11-18(12-9-16)14-22-20(2,3)4/h5-6,13,16,18H,7-12,14H2,1-4H3
InChIKeyLWLVNXNMQOGACA-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 160603486
1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-4-cyclohexyloxybenzene
CID 59545319
CID 20632338
CID 20632338
2-fluoro-1-methyl-4-[2-(4-methylcyclohex-2-en-1-yl)ethyl]benzene
CID 139334272
2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]-1-[2-(4-methylphenyl)ethynyl]benzene
CID 21136689
4-[2-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexen-1-yl]ethyl]-2-fluoro-1-methylbenzene
CID 19987944
5-(2-cyclopropylethyl)-1,3-difluoro-2-propan-2-ylbenzene
CID 167149931
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-1,2-difluorobenzene
CID 14993441
2-fluoro-4-(2-iodoethyl)-1-methylbenzene
CID 90129406
1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 59545212
CID 54106542
CID 54106542
2-cyclopropyl-N-[(3-fluoro-4-methylphenyl)methyl]propan-2-amine
CID 103700181

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene (CID 59545823) is 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene is Cc1ccc(CCC2CCC(CSC(C)(C)C)CC2)cc1F.
What is the InChIKey of 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene?
The InChIKey is LWLVNXNMQOGACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FS/c1-15-5-6-17(13-19(15)21)10-7-16-8-11-18(12-9-16)14-22-20(2,3)4/h5-6,13,16,18H,7-12,14H2,1-4H3.
What are the key properties of 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene?
4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene has a molecular weight of 322.53 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 59545823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).