1-butylsulfanyladamantane

C14H24S — CID 14942034

IUPAC1-butylsulfanyladamantane
SMILESCCCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24S/c1-2-3-4-15-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
InChIKeyJNXZGSZZXZYSRB-UHFFFAOYSA-N
MW224.41 g/mol
LogP4.49
Rot. Bonds4

About 1-butylsulfanyladamantane

1-butylsulfanyladamantane (PubChem CID 14942034) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is 1-butylsulfanyladamantane.

Molecular Properties

Compound Name1-butylsulfanyladamantane
PubChem CID14942034
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name1-butylsulfanyladamantane
SMILESCCCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24S/c1-2-3-4-15-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
InChIKeyJNXZGSZZXZYSRB-UHFFFAOYSA-N
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.49
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-butylsulfanyladamantane?
The IUPAC name of 1-butylsulfanyladamantane (CID 14942034) is 1-butylsulfanyladamantane.
What is the SMILES notation for 1-butylsulfanyladamantane?
The canonical SMILES for 1-butylsulfanyladamantane is CCCCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-butylsulfanyladamantane?
The InChIKey is JNXZGSZZXZYSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S/c1-2-3-4-15-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3.
What are the key properties of 1-butylsulfanyladamantane?
1-butylsulfanyladamantane has a molecular weight of 224.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyladamantane is sourced from PubChem (CID 14942034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).