1-(2-methyl-2-adamantyl)butane-1-thiol

C15H26S — CID 89125083

IUPAC1-(2-methyl-2-adamantyl)butane-1-thiol
SMILESCCCC(S)C1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H26S/c1-3-4-14(16)15(2)12-6-10-5-11(8-12)9-13(15)7-10/h10-14,16H,3-9H2,1-2H3
InChIKeyNDAAJVWPOSGWQD-UHFFFAOYSA-N
MW238.44 g/mol
LogP4.55
Rot. Bonds3

About 1-(2-methyl-2-adamantyl)butane-1-thiol

1-(2-methyl-2-adamantyl)butane-1-thiol (PubChem CID 89125083) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 1-(2-methyl-2-adamantyl)butane-1-thiol.

Molecular Properties

Compound Name1-(2-methyl-2-adamantyl)butane-1-thiol
PubChem CID89125083
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name1-(2-methyl-2-adamantyl)butane-1-thiol
SMILESCCCC(S)C1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H26S/c1-3-4-14(16)15(2)12-6-10-5-11(8-12)9-13(15)7-10/h10-14,16H,3-9H2,1-2H3
InChIKeyNDAAJVWPOSGWQD-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(2-methyl-2-adamantyl)butane-1-thiol?
The IUPAC name of 1-(2-methyl-2-adamantyl)butane-1-thiol (CID 89125083) is 1-(2-methyl-2-adamantyl)butane-1-thiol.
What is the SMILES notation for 1-(2-methyl-2-adamantyl)butane-1-thiol?
The canonical SMILES for 1-(2-methyl-2-adamantyl)butane-1-thiol is CCCC(S)C1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-methyl-2-adamantyl)butane-1-thiol?
The InChIKey is NDAAJVWPOSGWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26S/c1-3-4-14(16)15(2)12-6-10-5-11(8-12)9-13(15)7-10/h10-14,16H,3-9H2,1-2H3.
What are the key properties of 1-(2-methyl-2-adamantyl)butane-1-thiol?
1-(2-methyl-2-adamantyl)butane-1-thiol has a molecular weight of 238.44 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-adamantyl)butane-1-thiol is sourced from PubChem (CID 89125083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).