2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide

C22H35NOS — CID 123625261

IUPAC2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide
SMILESCC(C)=CCCC(C)=CCNC(=O)CSC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H35NOS/c1-15(2)5-4-6-16(3)7-8-23-21(24)14-25-22-19-10-17-9-18(12-19)13-20(22)11-17/h5,7,17-20,22H,4,6,8-14H2,1-3H3,(H,23,24)
InChIKeyQJHAZQDYEKIHHA-UHFFFAOYSA-N
MW361.60 g/mol
LogP5.35
Rot. Bonds8

About 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide

2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide (PubChem CID 123625261) has the molecular formula C22H35NOS and a molecular weight of 361.60 g/mol. Its IUPAC name is 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide.

Molecular Properties

Compound Name2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide
PubChem CID123625261
Molecular FormulaC22H35NOS
Molecular Weight361.60 g/mol
Exact Mass361.24
IUPAC Name2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide
SMILESCC(C)=CCCC(C)=CCNC(=O)CSC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H35NOS/c1-15(2)5-4-6-16(3)7-8-23-21(24)14-25-22-19-10-17-9-18(12-19)13-20(22)11-17/h5,7,17-20,22H,4,6,8-14H2,1-3H3,(H,23,24)
InChIKeyQJHAZQDYEKIHHA-UHFFFAOYSA-N
XLogP5.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 117951426
N-[2-(2-adamantylsulfanyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123579262
(Z)-3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide
CID 60305251
3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide
CID 72691812
(E)-3-(1-adamantyl)-N-(2-tert-butylsulfonylethyl)but-2-enamide
CID 75364811

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide?
The IUPAC name of 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide (CID 123625261) is 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide.
What is the SMILES notation for 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide?
The canonical SMILES for 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide is CC(C)=CCCC(C)=CCNC(=O)CSC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide?
The InChIKey is QJHAZQDYEKIHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NOS/c1-15(2)5-4-6-16(3)7-8-23-21(24)14-25-22-19-10-17-9-18(12-19)13-20(22)11-17/h5,7,17-20,22H,4,6,8-14H2,1-3H3,(H,23,24).
What are the key properties of 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide?
2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide has a molecular weight of 361.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantylsulfanyl)-N-(3,7-dimethylocta-2,6-dienyl)acetamide is sourced from PubChem (CID 123625261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).