5-chloroadamantane-2-thione

C10H13ClS — CID 15319770

IUPAC5-chloroadamantane-2-thione
SMILESS=C1C2CC3CC1CC(Cl)(C3)C2
InChIInChI=1S/C10H13ClS/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
InChIKeyLCYVJQSHUSXTLX-UHFFFAOYSA-N
MW200.73 g/mol
LogP3.17
Rot. Bonds

About 5-chloroadamantane-2-thione

5-chloroadamantane-2-thione (PubChem CID 15319770) has the molecular formula C10H13ClS and a molecular weight of 200.73 g/mol. Its IUPAC name is 5-chloroadamantane-2-thione.

Molecular Properties

Compound Name5-chloroadamantane-2-thione
PubChem CID15319770
Molecular FormulaC10H13ClS
Molecular Weight200.73 g/mol
Exact Mass200.04
IUPAC Name5-chloroadamantane-2-thione
SMILESS=C1C2CC3CC1CC(Cl)(C3)C2
InChIInChI=1S/C10H13ClS/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
InChIKeyLCYVJQSHUSXTLX-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.73
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloroadamantane-2-thione?
The IUPAC name of 5-chloroadamantane-2-thione (CID 15319770) is 5-chloroadamantane-2-thione.
What is the SMILES notation for 5-chloroadamantane-2-thione?
The canonical SMILES for 5-chloroadamantane-2-thione is S=C1C2CC3CC1CC(Cl)(C3)C2.
What is the InChIKey of 5-chloroadamantane-2-thione?
The InChIKey is LCYVJQSHUSXTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClS/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2.
What are the key properties of 5-chloroadamantane-2-thione?
5-chloroadamantane-2-thione has a molecular weight of 200.73 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloroadamantane-2-thione is sourced from PubChem (CID 15319770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).