1-(4-butylsulfanylbutylsulfanyl)adamantane

C18H32S2 — CID 173162390

IUPAC1-(4-butylsulfanylbutylsulfanyl)adamantane
SMILESCCCCSCCCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H32S2/c1-2-3-6-19-7-4-5-8-20-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,2-14H2,1H3
InChIKeyBNBISZMLOFSHJO-UHFFFAOYSA-N
MW312.59 g/mol
LogP6.00
Rot. Bonds9

About 1-(4-butylsulfanylbutylsulfanyl)adamantane

1-(4-butylsulfanylbutylsulfanyl)adamantane (PubChem CID 173162390) has the molecular formula C18H32S2 and a molecular weight of 312.59 g/mol. Its IUPAC name is 1-(4-butylsulfanylbutylsulfanyl)adamantane.

Molecular Properties

Compound Name1-(4-butylsulfanylbutylsulfanyl)adamantane
PubChem CID173162390
Molecular FormulaC18H32S2
Molecular Weight312.59 g/mol
Exact Mass312.19
IUPAC Name1-(4-butylsulfanylbutylsulfanyl)adamantane
SMILESCCCCSCCCCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H32S2/c1-2-3-6-19-7-4-5-8-20-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,2-14H2,1H3
InChIKeyBNBISZMLOFSHJO-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butylsulfanylbutylsulfanyl)adamantane?
The IUPAC name of 1-(4-butylsulfanylbutylsulfanyl)adamantane (CID 173162390) is 1-(4-butylsulfanylbutylsulfanyl)adamantane.
What is the SMILES notation for 1-(4-butylsulfanylbutylsulfanyl)adamantane?
The canonical SMILES for 1-(4-butylsulfanylbutylsulfanyl)adamantane is CCCCSCCCCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(4-butylsulfanylbutylsulfanyl)adamantane?
The InChIKey is BNBISZMLOFSHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32S2/c1-2-3-6-19-7-4-5-8-20-18-12-15-9-16(13-18)11-17(10-15)14-18/h15-17H,2-14H2,1H3.
What are the key properties of 1-(4-butylsulfanylbutylsulfanyl)adamantane?
1-(4-butylsulfanylbutylsulfanyl)adamantane has a molecular weight of 312.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylsulfanylbutylsulfanyl)adamantane is sourced from PubChem (CID 173162390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).