1-pentylsulfanyladamantane

C15H26S — CID 15370650

IUPAC1-pentylsulfanyladamantane
SMILESCCCCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26S/c1-2-3-4-5-16-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14H,2-11H2,1H3
InChIKeyBRPAASJKUPETJX-UHFFFAOYSA-N
MW238.44 g/mol
LogP4.88
Rot. Bonds5

About 1-pentylsulfanyladamantane

1-pentylsulfanyladamantane (PubChem CID 15370650) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 1-pentylsulfanyladamantane.

Molecular Properties

Compound Name1-pentylsulfanyladamantane
PubChem CID15370650
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name1-pentylsulfanyladamantane
SMILESCCCCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H26S/c1-2-3-4-5-16-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14H,2-11H2,1H3
InChIKeyBRPAASJKUPETJX-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 54.88
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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Related Compounds

2-Thiaadamantane
CID 136105
2-(Methylthio)adamantane
CID 12386069
Methyl 2-(1-adamantylsulfinyl)ethanedithioate
CID 100979297
1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Adamantylsulfide
CID 10913699
Methyl adamantyl sulfide
CID 12011607
1-Methylsulfinyladamantane
CID 58341636
1-Methyl-2 thiaadamantane
CID 74407407
1-Butylsulfinyladamantane
CID 85861930
Adamantylethynyl sulfide
CID 129744577
1,3-Dimethyl-2-thiaadamantane
CID 129773359
1,5-Dimethyl-2-thiaadamantane
CID 129773363

Frequently Asked Questions

What is the IUPAC name of 1-pentylsulfanyladamantane?
The IUPAC name of 1-pentylsulfanyladamantane (CID 15370650) is 1-pentylsulfanyladamantane.
What is the SMILES notation for 1-pentylsulfanyladamantane?
The canonical SMILES for 1-pentylsulfanyladamantane is CCCCCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-pentylsulfanyladamantane?
The InChIKey is BRPAASJKUPETJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S/c1-2-3-4-5-16-15-9-12-6-13(10-15)8-14(7-12)11-15/h12-14H,2-11H2,1H3.
What are the key properties of 1-pentylsulfanyladamantane?
1-pentylsulfanyladamantane has a molecular weight of 238.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylsulfanyladamantane is sourced from PubChem (CID 15370650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).