adamantane-1-thiol;butane-1-thiol

C14H26S2 — CID 157153283

IUPACadamantane-1-thiol;butane-1-thiol
SMILESCCCCS.SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H16S.C4H10S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-3-4-5/h7-9,11H,1-6H2;5H,2-4H2,1H3
InChIKeyALMXBEPHAKLHJY-UHFFFAOYSA-N
MW258.50 g/mol
LogP4.60
Rot. Bonds2

About adamantane-1-thiol;butane-1-thiol

adamantane-1-thiol;butane-1-thiol (PubChem CID 157153283) has the molecular formula C14H26S2 and a molecular weight of 258.50 g/mol. Its IUPAC name is adamantane-1-thiol;butane-1-thiol.

Molecular Properties

Compound Nameadamantane-1-thiol;butane-1-thiol
PubChem CID157153283
Molecular FormulaC14H26S2
Molecular Weight258.50 g/mol
Exact Mass258.15
IUPAC Nameadamantane-1-thiol;butane-1-thiol
SMILESCCCCS.SC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C10H16S.C4H10S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-3-4-5/h7-9,11H,1-6H2;5H,2-4H2,1H3
InChIKeyALMXBEPHAKLHJY-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of adamantane-1-thiol;butane-1-thiol?
The IUPAC name of adamantane-1-thiol;butane-1-thiol (CID 157153283) is adamantane-1-thiol;butane-1-thiol.
What is the SMILES notation for adamantane-1-thiol;butane-1-thiol?
The canonical SMILES for adamantane-1-thiol;butane-1-thiol is CCCCS.SC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantane-1-thiol;butane-1-thiol?
The InChIKey is ALMXBEPHAKLHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S.C4H10S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-3-4-5/h7-9,11H,1-6H2;5H,2-4H2,1H3.
What are the key properties of adamantane-1-thiol;butane-1-thiol?
adamantane-1-thiol;butane-1-thiol has a molecular weight of 258.50 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane-1-thiol;butane-1-thiol is sourced from PubChem (CID 157153283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).