(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide

C10H20O2S — CID 134886641

IUPAC(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide
SMILESCC(C)(C)[C@H]1[C@H](C(C)(C)C)S1(=O)=O
InChIInChI=1S/C10H20O2S/c1-9(2,3)7-8(10(4,5)6)13(7,11)12/h7-8H,1-6H3/t7-,8-/m1/s1
InChIKeyCKZNBLBLDSKBBZ-HTQZYQBOSA-N
MW204.33 g/mol
LogP2.24
Rot. Bonds

About (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide

(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide (PubChem CID 134886641) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide.

Molecular Properties

Compound Name(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide
PubChem CID134886641
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide
SMILESCC(C)(C)[C@H]1[C@H](C(C)(C)C)S1(=O)=O
InChIInChI=1S/C10H20O2S/c1-9(2,3)7-8(10(4,5)6)13(7,11)12/h7-8H,1-6H3/t7-,8-/m1/s1
InChIKeyCKZNBLBLDSKBBZ-HTQZYQBOSA-N
XLogP2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide?
The IUPAC name of (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide (CID 134886641) is (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide.
What is the SMILES notation for (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide?
The canonical SMILES for (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide is CC(C)(C)[C@H]1[C@H](C(C)(C)C)S1(=O)=O.
What is the InChIKey of (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide?
The InChIKey is CKZNBLBLDSKBBZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H20O2S/c1-9(2,3)7-8(10(4,5)6)13(7,11)12/h7-8H,1-6H3/t7-,8-/m1/s1.
What are the key properties of (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide?
(2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide has a molecular weight of 204.33 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-ditert-butylthiirane 1,1-dioxide is sourced from PubChem (CID 134886641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).