3-(1-adamantylmethyl)but-3-ene-1-thiol

C15H24S — CID 10657485

IUPAC3-(1-adamantylmethyl)but-3-ene-1-thiol
SMILESC=C(CCS)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24S/c1-11(2-3-16)7-15-8-12-4-13(9-15)6-14(5-12)10-15/h12-14,16H,1-10H2
InChIKeyFURSBTFXIANHHV-UHFFFAOYSA-N
MW236.42 g/mol
LogP4.47
Rot. Bonds4

About 3-(1-adamantylmethyl)but-3-ene-1-thiol

3-(1-adamantylmethyl)but-3-ene-1-thiol (PubChem CID 10657485) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 3-(1-adamantylmethyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name3-(1-adamantylmethyl)but-3-ene-1-thiol
PubChem CID10657485
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name3-(1-adamantylmethyl)but-3-ene-1-thiol
SMILESC=C(CCS)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24S/c1-11(2-3-16)7-15-8-12-4-13(9-15)6-14(5-12)10-15/h12-14,16H,1-10H2
InChIKeyFURSBTFXIANHHV-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethyl)but-3-ene-1-thiol?
The IUPAC name of 3-(1-adamantylmethyl)but-3-ene-1-thiol (CID 10657485) is 3-(1-adamantylmethyl)but-3-ene-1-thiol.
What is the SMILES notation for 3-(1-adamantylmethyl)but-3-ene-1-thiol?
The canonical SMILES for 3-(1-adamantylmethyl)but-3-ene-1-thiol is C=C(CCS)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantylmethyl)but-3-ene-1-thiol?
The InChIKey is FURSBTFXIANHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-11(2-3-16)7-15-8-12-4-13(9-15)6-14(5-12)10-15/h12-14,16H,1-10H2.
What are the key properties of 3-(1-adamantylmethyl)but-3-ene-1-thiol?
3-(1-adamantylmethyl)but-3-ene-1-thiol has a molecular weight of 236.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethyl)but-3-ene-1-thiol is sourced from PubChem (CID 10657485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).