1-tert-butylazetidine-3-thiol;methane

C8H19NS — CID 157446837

IUPAC1-tert-butylazetidine-3-thiol;methane
SMILESC.CC(C)(C)N1CC(S)C1
InChIInChI=1S/C7H15NS.CH4/c1-7(2,3)8-4-6(9)5-8;/h6,9H,4-5H2,1-3H3;1H4
InChIKeyBSIBWNMUGIJEIP-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.04
Rot. Bonds

About 1-tert-butylazetidine-3-thiol;methane

1-tert-butylazetidine-3-thiol;methane (PubChem CID 157446837) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is 1-tert-butylazetidine-3-thiol;methane.

Molecular Properties

Compound Name1-tert-butylazetidine-3-thiol;methane
PubChem CID157446837
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name1-tert-butylazetidine-3-thiol;methane
SMILESC.CC(C)(C)N1CC(S)C1
InChIInChI=1S/C7H15NS.CH4/c1-7(2,3)8-4-6(9)5-8;/h6,9H,4-5H2,1-3H3;1H4
InChIKeyBSIBWNMUGIJEIP-UHFFFAOYSA-N
XLogP2.04
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.04
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 1-tert-butylazetidine-3-thiol;methane?
The IUPAC name of 1-tert-butylazetidine-3-thiol;methane (CID 157446837) is 1-tert-butylazetidine-3-thiol;methane.
What is the SMILES notation for 1-tert-butylazetidine-3-thiol;methane?
The canonical SMILES for 1-tert-butylazetidine-3-thiol;methane is C.CC(C)(C)N1CC(S)C1.
What is the InChIKey of 1-tert-butylazetidine-3-thiol;methane?
The InChIKey is BSIBWNMUGIJEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS.CH4/c1-7(2,3)8-4-6(9)5-8;/h6,9H,4-5H2,1-3H3;1H4.
What are the key properties of 1-tert-butylazetidine-3-thiol;methane?
1-tert-butylazetidine-3-thiol;methane has a molecular weight of 161.31 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine-3-thiol;methane is sourced from PubChem (CID 157446837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).