[3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid

C16H29F2NO2S — CID 123520583

IUPAC[3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid
SMILESCN(CCC(SCC1CCC(F)(F)CC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C16H29F2NO2S/c1-15(2,3)13(7-10-19(4)14(20)21)22-11-12-5-8-16(17,18)9-6-12/h12-13H,5-11H2,1-4H3,(H,20,21)
InChIKeyDBGAMGDBFHTYOR-UHFFFAOYSA-N
MW337.48 g/mol
LogP4.96
Rot. Bonds6

About [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid

[3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid (PubChem CID 123520583) has the molecular formula C16H29F2NO2S and a molecular weight of 337.48 g/mol. Its IUPAC name is [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid
PubChem CID123520583
Molecular FormulaC16H29F2NO2S
Molecular Weight337.48 g/mol
Exact Mass337.19
IUPAC Name[3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid
SMILESCN(CCC(SCC1CCC(F)(F)CC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C16H29F2NO2S/c1-15(2,3)13(7-10-19(4)14(20)21)22-11-12-5-8-16(17,18)9-6-12/h12-13H,5-11H2,1-4H3,(H,20,21)
InChIKeyDBGAMGDBFHTYOR-UHFFFAOYSA-N
XLogP4.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid?
The IUPAC name of [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid (CID 123520583) is [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid.
What is the SMILES notation for [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid?
The canonical SMILES for [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid is CN(CCC(SCC1CCC(F)(F)CC1)C(C)(C)C)C(=O)O.
What is the InChIKey of [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid?
The InChIKey is DBGAMGDBFHTYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2NO2S/c1-15(2,3)13(7-10-19(4)14(20)21)22-11-12-5-8-16(17,18)9-6-12/h12-13H,5-11H2,1-4H3,(H,20,21).
What are the key properties of [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid?
[3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid has a molecular weight of 337.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,4-difluorocyclohexyl)methylsulfanyl]-4,4-dimethylpentyl]-methylcarbamic acid is sourced from PubChem (CID 123520583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).