O-sulfanyl 3-(1-adamantyl)propanethioate

C13H20OS2 — CID 20511364

IUPACO-sulfanyl 3-(1-adamantyl)propanethioate
SMILESS=C(CCC12CC3CC(CC(C3)C1)C2)OS
InChIInChI=1S/C13H20OS2/c15-12(14-16)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,16H,1-8H2
InChIKeyNXZJSFYGESKKOS-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.17
Rot. Bonds3

About O-sulfanyl 3-(1-adamantyl)propanethioate

O-sulfanyl 3-(1-adamantyl)propanethioate (PubChem CID 20511364) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is O-sulfanyl 3-(1-adamantyl)propanethioate.

Molecular Properties

Compound NameO-sulfanyl 3-(1-adamantyl)propanethioate
PubChem CID20511364
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC NameO-sulfanyl 3-(1-adamantyl)propanethioate
SMILESS=C(CCC12CC3CC(CC(C3)C1)C2)OS
InChIInChI=1S/C13H20OS2/c15-12(14-16)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,16H,1-8H2
InChIKeyNXZJSFYGESKKOS-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-sulfanyl 3-(1-adamantyl)propanethioate?
The IUPAC name of O-sulfanyl 3-(1-adamantyl)propanethioate (CID 20511364) is O-sulfanyl 3-(1-adamantyl)propanethioate.
What is the SMILES notation for O-sulfanyl 3-(1-adamantyl)propanethioate?
The canonical SMILES for O-sulfanyl 3-(1-adamantyl)propanethioate is S=C(CCC12CC3CC(CC(C3)C1)C2)OS.
What is the InChIKey of O-sulfanyl 3-(1-adamantyl)propanethioate?
The InChIKey is NXZJSFYGESKKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c15-12(14-16)1-2-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11,16H,1-8H2.
What are the key properties of O-sulfanyl 3-(1-adamantyl)propanethioate?
O-sulfanyl 3-(1-adamantyl)propanethioate has a molecular weight of 256.44 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-sulfanyl 3-(1-adamantyl)propanethioate is sourced from PubChem (CID 20511364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).