4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide

C26H47NO2S2 — CID 166654580

IUPAC4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide
SMILESCCC1CCCCC1(S)C1CCC2(C)C(CCCC(=O)NCCCSO)CCC2C1C
InChIInChI=1S/C26H47NO2S2/c1-4-20-9-5-6-15-26(20,30)23-14-16-25(3)21(12-13-22(25)19(23)2)10-7-11-24(28)27-17-8-18-31-29/h19-23,29-30H,4-18H2,1-3H3,(H,27,28)
InChIKeyXGPRLGKNQUTOTB-UHFFFAOYSA-N
MW469.80 g/mol
LogP7.22
Rot. Bonds10

About 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide

4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide (PubChem CID 166654580) has the molecular formula C26H47NO2S2 and a molecular weight of 469.80 g/mol. Its IUPAC name is 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide.

Molecular Properties

Compound Name4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide
PubChem CID166654580
Molecular FormulaC26H47NO2S2
Molecular Weight469.80 g/mol
Exact Mass469.30
IUPAC Name4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide
SMILESCCC1CCCCC1(S)C1CCC2(C)C(CCCC(=O)NCCCSO)CCC2C1C
InChIInChI=1S/C26H47NO2S2/c1-4-20-9-5-6-15-26(20,30)23-14-16-25(3)21(12-13-22(25)19(23)2)10-7-11-24(28)27-17-8-18-31-29/h19-23,29-30H,4-18H2,1-3H3,(H,27,28)
InChIKeyXGPRLGKNQUTOTB-UHFFFAOYSA-N
XLogP7.22
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.80
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide?
The IUPAC name of 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide (CID 166654580) is 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide.
What is the SMILES notation for 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide?
The canonical SMILES for 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide is CCC1CCCCC1(S)C1CCC2(C)C(CCCC(=O)NCCCSO)CCC2C1C.
What is the InChIKey of 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide?
The InChIKey is XGPRLGKNQUTOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO2S2/c1-4-20-9-5-6-15-26(20,30)23-14-16-25(3)21(12-13-22(25)19(23)2)10-7-11-24(28)27-17-8-18-31-29/h19-23,29-30H,4-18H2,1-3H3,(H,27,28).
What are the key properties of 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide?
4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide has a molecular weight of 469.80 g/mol, XLogP of 7.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-ethyl-1-sulfanylcyclohexyl)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-N-(3-hydroxysulfanylpropyl)butanamide is sourced from PubChem (CID 166654580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).