ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide

C20H37NOS — CID 143004513

IUPACethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide
SMILESCC.CC(=O)NS.CCCCCCCCc1cccc(CC)c1
InChIInChI=1S/C16H26.C2H5NOS.C2H6/c1-3-5-6-7-8-9-11-16-13-10-12-15(4-2)14-16;1-2(4)3-5;1-2/h10,12-14H,3-9,11H2,1-2H3;5H,1H3,(H,3,4);1-2H3
InChIKeyHSNKCPQGNXHZIX-UHFFFAOYSA-N
MW339.59 g/mol
LogP6.15
Rot. Bonds8

About ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide

ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide (PubChem CID 143004513) has the molecular formula C20H37NOS and a molecular weight of 339.59 g/mol. Its IUPAC name is ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide.

Molecular Properties

Compound Nameethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide
PubChem CID143004513
Molecular FormulaC20H37NOS
Molecular Weight339.59 g/mol
Exact Mass339.26
IUPAC Nameethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide
SMILESCC.CC(=O)NS.CCCCCCCCc1cccc(CC)c1
InChIInChI=1S/C16H26.C2H5NOS.C2H6/c1-3-5-6-7-8-9-11-16-13-10-12-15(4-2)14-16;1-2(4)3-5;1-2/h10,12-14H,3-9,11H2,1-2H3;5H,1H3,(H,3,4);1-2H3
InChIKeyHSNKCPQGNXHZIX-UHFFFAOYSA-N
XLogP6.15
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-di(tetradecyl)benzene
CID 91053224
1-iodo-3-octylbenzene
CID 134966058
acetyl 3-octylbenzoate
CID 57291540
N-acetyl-3-octadec-7-enylbenzamide
CID 142668862
2-(3-pentylphenyl)ethanol
CID 163236984
3-octylbenzoate
CID 140615261
sodium;methane;2-(3-pentylphenyl)acetate
CID 157213915
3-hentriacontylphenol
CID 101292722
3-octacosylphenol
CID 101292719
3-(3-tridecylphenyl)prop-2-enoic acid
CID 139730264
6-(3-ethylphenyl)hexylhydrazine
CID 130392659
(2S,3S)-2-amino-3-hydroxy-N-[(3-octylphenyl)methyl]butanamide
CID 45255821

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide?
The IUPAC name of ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide (CID 143004513) is ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide.
What is the SMILES notation for ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide?
The canonical SMILES for ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide is CC.CC(=O)NS.CCCCCCCCc1cccc(CC)c1.
What is the InChIKey of ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide?
The InChIKey is HSNKCPQGNXHZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.C2H5NOS.C2H6/c1-3-5-6-7-8-9-11-16-13-10-12-15(4-2)14-16;1-2(4)3-5;1-2/h10,12-14H,3-9,11H2,1-2H3;5H,1H3,(H,3,4);1-2H3.
What are the key properties of ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide?
ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide has a molecular weight of 339.59 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-octylbenzene;N-sulfanylacetamide is sourced from PubChem (CID 143004513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).