(2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol

C10H20O2S — CID 151136734

IUPAC(2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol
SMILESCC(C)[C@@H](CS)OC1CCCCO1
InChIInChI=1S/C10H20O2S/c1-8(2)9(7-13)12-10-5-3-4-6-11-10/h8-10,13H,3-7H2,1-2H3/t9-,10?/m1/s1
InChIKeyMVIWJRXZBJZBCP-YHMJZVADSA-N
MW204.33 g/mol
LogP2.48
Rot. Bonds4

About (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol

(2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol (PubChem CID 151136734) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol.

Molecular Properties

Compound Name(2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol
PubChem CID151136734
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name(2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol
SMILESCC(C)[C@@H](CS)OC1CCCCO1
InChIInChI=1S/C10H20O2S/c1-8(2)9(7-13)12-10-5-3-4-6-11-10/h8-10,13H,3-7H2,1-2H3/t9-,10?/m1/s1
InChIKeyMVIWJRXZBJZBCP-YHMJZVADSA-N
XLogP2.48
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol?
The IUPAC name of (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol (CID 151136734) is (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol.
What is the SMILES notation for (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol?
The canonical SMILES for (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol is CC(C)[C@@H](CS)OC1CCCCO1.
What is the InChIKey of (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol?
The InChIKey is MVIWJRXZBJZBCP-YHMJZVADSA-N. The full InChI is InChI=1S/C10H20O2S/c1-8(2)9(7-13)12-10-5-3-4-6-11-10/h8-10,13H,3-7H2,1-2H3/t9-,10?/m1/s1.
What are the key properties of (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol?
(2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol has a molecular weight of 204.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(oxan-2-yloxy)butane-1-thiol is sourced from PubChem (CID 151136734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).