2-(4-methyloxan-2-yl)butane-2-thiol

C10H20OS — CID 176550057

IUPAC2-(4-methyloxan-2-yl)butane-2-thiol
SMILESCCC(C)(S)C1CC(C)CCO1
InChIInChI=1S/C10H20OS/c1-4-10(3,12)9-7-8(2)5-6-11-9/h8-9,12H,4-7H2,1-3H3
InChIKeyXFBKCXWGPUDZRN-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.90
Rot. Bonds2

About 2-(4-methyloxan-2-yl)butane-2-thiol

2-(4-methyloxan-2-yl)butane-2-thiol (PubChem CID 176550057) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 2-(4-methyloxan-2-yl)butane-2-thiol.

Molecular Properties

Compound Name2-(4-methyloxan-2-yl)butane-2-thiol
PubChem CID176550057
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name2-(4-methyloxan-2-yl)butane-2-thiol
SMILESCCC(C)(S)C1CC(C)CCO1
InChIInChI=1S/C10H20OS/c1-4-10(3,12)9-7-8(2)5-6-11-9/h8-9,12H,4-7H2,1-3H3
InChIKeyXFBKCXWGPUDZRN-UHFFFAOYSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-methyloxan-2-yl)butane-2-thiol?
The IUPAC name of 2-(4-methyloxan-2-yl)butane-2-thiol (CID 176550057) is 2-(4-methyloxan-2-yl)butane-2-thiol.
What is the SMILES notation for 2-(4-methyloxan-2-yl)butane-2-thiol?
The canonical SMILES for 2-(4-methyloxan-2-yl)butane-2-thiol is CCC(C)(S)C1CC(C)CCO1.
What is the InChIKey of 2-(4-methyloxan-2-yl)butane-2-thiol?
The InChIKey is XFBKCXWGPUDZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-4-10(3,12)9-7-8(2)5-6-11-9/h8-9,12H,4-7H2,1-3H3.
What are the key properties of 2-(4-methyloxan-2-yl)butane-2-thiol?
2-(4-methyloxan-2-yl)butane-2-thiol has a molecular weight of 188.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyloxan-2-yl)butane-2-thiol is sourced from PubChem (CID 176550057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).