3-tert-butyl-3-propan-2-ylthiirane-2-thione

C9H16S2 — CID 100917552

IUPAC3-tert-butyl-3-propan-2-ylthiirane-2-thione
SMILESCC(C)C1(C(C)(C)C)SC1=S
InChIInChI=1S/C9H16S2/c1-6(2)9(7(10)11-9)8(3,4)5/h6H,1-5H3
InChIKeyKIAVREHCAHZRPW-UHFFFAOYSA-N
MW188.36 g/mol
LogP3.50
Rot. Bonds1

About 3-tert-butyl-3-propan-2-ylthiirane-2-thione

3-tert-butyl-3-propan-2-ylthiirane-2-thione (PubChem CID 100917552) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is 3-tert-butyl-3-propan-2-ylthiirane-2-thione.

Molecular Properties

Compound Name3-tert-butyl-3-propan-2-ylthiirane-2-thione
PubChem CID100917552
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name3-tert-butyl-3-propan-2-ylthiirane-2-thione
SMILESCC(C)C1(C(C)(C)C)SC1=S
InChIInChI=1S/C9H16S2/c1-6(2)9(7(10)11-9)8(3,4)5/h6H,1-5H3
InChIKeyKIAVREHCAHZRPW-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-propan-2-ylthiirane-2-thione?
The IUPAC name of 3-tert-butyl-3-propan-2-ylthiirane-2-thione (CID 100917552) is 3-tert-butyl-3-propan-2-ylthiirane-2-thione.
What is the SMILES notation for 3-tert-butyl-3-propan-2-ylthiirane-2-thione?
The canonical SMILES for 3-tert-butyl-3-propan-2-ylthiirane-2-thione is CC(C)C1(C(C)(C)C)SC1=S.
What is the InChIKey of 3-tert-butyl-3-propan-2-ylthiirane-2-thione?
The InChIKey is KIAVREHCAHZRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S2/c1-6(2)9(7(10)11-9)8(3,4)5/h6H,1-5H3.
What are the key properties of 3-tert-butyl-3-propan-2-ylthiirane-2-thione?
3-tert-butyl-3-propan-2-ylthiirane-2-thione has a molecular weight of 188.36 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-propan-2-ylthiirane-2-thione is sourced from PubChem (CID 100917552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).