(3S)-3-(diethoxymethyl)thiane

C10H20O2S — CID 134888453

IUPAC(3S)-3-(diethoxymethyl)thiane
SMILESCCOC(OCC)[C@@H]1CCCSC1
InChIInChI=1S/C10H20O2S/c1-3-11-10(12-4-2)9-6-5-7-13-8-9/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyMJFPARXDDJMBGZ-SECBINFHSA-N
MW204.33 g/mol
LogP2.53
Rot. Bonds5

About (3S)-3-(diethoxymethyl)thiane

(3S)-3-(diethoxymethyl)thiane (PubChem CID 134888453) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is (3S)-3-(diethoxymethyl)thiane.

Molecular Properties

Compound Name(3S)-3-(diethoxymethyl)thiane
PubChem CID134888453
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name(3S)-3-(diethoxymethyl)thiane
SMILESCCOC(OCC)[C@@H]1CCCSC1
InChIInChI=1S/C10H20O2S/c1-3-11-10(12-4-2)9-6-5-7-13-8-9/h9-10H,3-8H2,1-2H3/t9-/m1/s1
InChIKeyMJFPARXDDJMBGZ-SECBINFHSA-N
XLogP2.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(diethoxymethyl)thiane?
The IUPAC name of (3S)-3-(diethoxymethyl)thiane (CID 134888453) is (3S)-3-(diethoxymethyl)thiane.
What is the SMILES notation for (3S)-3-(diethoxymethyl)thiane?
The canonical SMILES for (3S)-3-(diethoxymethyl)thiane is CCOC(OCC)[C@@H]1CCCSC1.
What is the InChIKey of (3S)-3-(diethoxymethyl)thiane?
The InChIKey is MJFPARXDDJMBGZ-SECBINFHSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-11-10(12-4-2)9-6-5-7-13-8-9/h9-10H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3S)-3-(diethoxymethyl)thiane?
(3S)-3-(diethoxymethyl)thiane has a molecular weight of 204.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(diethoxymethyl)thiane is sourced from PubChem (CID 134888453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).