1-(4-methylpentylsulfanyl)adamantane

C16H28S — CID 173455636

IUPAC1-(4-methylpentylsulfanyl)adamantane
SMILESCC(C)CCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28S/c1-12(2)4-3-5-17-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,3-11H2,1-2H3
InChIKeyJSHLGXVWGMMGSM-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.12
Rot. Bonds5

About 1-(4-methylpentylsulfanyl)adamantane

1-(4-methylpentylsulfanyl)adamantane (PubChem CID 173455636) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 1-(4-methylpentylsulfanyl)adamantane.

Molecular Properties

Compound Name1-(4-methylpentylsulfanyl)adamantane
PubChem CID173455636
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name1-(4-methylpentylsulfanyl)adamantane
SMILESCC(C)CCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28S/c1-12(2)4-3-5-17-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,3-11H2,1-2H3
InChIKeyJSHLGXVWGMMGSM-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(4-methylpentylsulfanyl)adamantane?
The IUPAC name of 1-(4-methylpentylsulfanyl)adamantane (CID 173455636) is 1-(4-methylpentylsulfanyl)adamantane.
What is the SMILES notation for 1-(4-methylpentylsulfanyl)adamantane?
The canonical SMILES for 1-(4-methylpentylsulfanyl)adamantane is CC(C)CCCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(4-methylpentylsulfanyl)adamantane?
The InChIKey is JSHLGXVWGMMGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-12(2)4-3-5-17-16-9-13-6-14(10-16)8-15(7-13)11-16/h12-15H,3-11H2,1-2H3.
What are the key properties of 1-(4-methylpentylsulfanyl)adamantane?
1-(4-methylpentylsulfanyl)adamantane has a molecular weight of 252.47 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentylsulfanyl)adamantane is sourced from PubChem (CID 173455636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).