5,5-di(propan-2-yl)oxathiane

C10H20OS — CID 139688778

IUPAC5,5-di(propan-2-yl)oxathiane
SMILESCC(C)C1(C(C)C)CCSOC1
InChIInChI=1S/C10H20OS/c1-8(2)10(9(3)4)5-6-12-11-7-10/h8-9H,5-7H2,1-4H3
InChIKeyZGWUUNFEBHCFBH-UHFFFAOYSA-N
MW188.34 g/mol
LogP3.35
Rot. Bonds2

About 5,5-di(propan-2-yl)oxathiane

5,5-di(propan-2-yl)oxathiane (PubChem CID 139688778) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 5,5-di(propan-2-yl)oxathiane.

Molecular Properties

Compound Name5,5-di(propan-2-yl)oxathiane
PubChem CID139688778
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name5,5-di(propan-2-yl)oxathiane
SMILESCC(C)C1(C(C)C)CCSOC1
InChIInChI=1S/C10H20OS/c1-8(2)10(9(3)4)5-6-12-11-7-10/h8-9H,5-7H2,1-4H3
InChIKeyZGWUUNFEBHCFBH-UHFFFAOYSA-N
XLogP3.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-di(propan-2-yl)oxathiane?
The IUPAC name of 5,5-di(propan-2-yl)oxathiane (CID 139688778) is 5,5-di(propan-2-yl)oxathiane.
What is the SMILES notation for 5,5-di(propan-2-yl)oxathiane?
The canonical SMILES for 5,5-di(propan-2-yl)oxathiane is CC(C)C1(C(C)C)CCSOC1.
What is the InChIKey of 5,5-di(propan-2-yl)oxathiane?
The InChIKey is ZGWUUNFEBHCFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-8(2)10(9(3)4)5-6-12-11-7-10/h8-9H,5-7H2,1-4H3.
What are the key properties of 5,5-di(propan-2-yl)oxathiane?
5,5-di(propan-2-yl)oxathiane has a molecular weight of 188.34 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-di(propan-2-yl)oxathiane is sourced from PubChem (CID 139688778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).