[2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid

C18H29NO2S2 — CID 57050163

IUPAC[2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid
SMILESCCCCCCCCc1cc(SC)c(N(C)C(=O)O)c(SC)c1
InChIInChI=1S/C18H29NO2S2/c1-5-6-7-8-9-10-11-14-12-15(22-3)17(16(13-14)23-4)19(2)18(20)21/h12-13H,5-11H2,1-4H3,(H,20,21)
InChIKeySOWXWXJIBFLTPJ-UHFFFAOYSA-N
MW355.57 g/mol
LogP6.15
Rot. Bonds10

About [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid

[2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid (PubChem CID 57050163) has the molecular formula C18H29NO2S2 and a molecular weight of 355.57 g/mol. Its IUPAC name is [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid
PubChem CID57050163
Molecular FormulaC18H29NO2S2
Molecular Weight355.57 g/mol
Exact Mass355.16
IUPAC Name[2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid
SMILESCCCCCCCCc1cc(SC)c(N(C)C(=O)O)c(SC)c1
InChIInChI=1S/C18H29NO2S2/c1-5-6-7-8-9-10-11-14-12-15(22-3)17(16(13-14)23-4)19(2)18(20)21/h12-13H,5-11H2,1-4H3,(H,20,21)
InChIKeySOWXWXJIBFLTPJ-UHFFFAOYSA-N
XLogP6.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.57
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid?
The IUPAC name of [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid (CID 57050163) is [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid.
What is the SMILES notation for [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid?
The canonical SMILES for [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid is CCCCCCCCc1cc(SC)c(N(C)C(=O)O)c(SC)c1.
What is the InChIKey of [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid?
The InChIKey is SOWXWXJIBFLTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S2/c1-5-6-7-8-9-10-11-14-12-15(22-3)17(16(13-14)23-4)19(2)18(20)21/h12-13H,5-11H2,1-4H3,(H,20,21).
What are the key properties of [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid?
[2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid has a molecular weight of 355.57 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(methylsulfanyl)-4-octylphenyl]-methylcarbamic acid is sourced from PubChem (CID 57050163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).