(4-methoxyoxan-4-yl)methanethiol

C7H14O2S — CID 155822581

IUPAC(4-methoxyoxan-4-yl)methanethiol
SMILESCOC1(CS)CCOCC1
InChIInChI=1S/C7H14O2S/c1-8-7(6-10)2-4-9-5-3-7/h10H,2-6H2,1H3
InChIKeyCXDXHZVGQLXOGE-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.11
Rot. Bonds2

About (4-methoxyoxan-4-yl)methanethiol

(4-methoxyoxan-4-yl)methanethiol (PubChem CID 155822581) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is (4-methoxyoxan-4-yl)methanethiol.

Molecular Properties

Compound Name(4-methoxyoxan-4-yl)methanethiol
PubChem CID155822581
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name(4-methoxyoxan-4-yl)methanethiol
SMILESCOC1(CS)CCOCC1
InChIInChI=1S/C7H14O2S/c1-8-7(6-10)2-4-9-5-3-7/h10H,2-6H2,1H3
InChIKeyCXDXHZVGQLXOGE-UHFFFAOYSA-N
XLogP1.11
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyoxan-4-yl)acetaldehyde
CID 105430923
2-(4-methoxyoxan-4-yl)acetic acid
CID 84654866
4-methoxy-4-(3-methylsulfonylprop-2-enyl)oxane
CID 54026217
4-[(4-methoxyoxan-4-yl)methyl]pyridine-2,3-diamine
CID 67078043
N-[(3-methoxyoxolan-3-yl)methyl]-1-(oxan-4-yl)methanamine
CID 104704975
2-acetamido-N-[(3-methoxyoxolan-3-yl)methyl]-3-sulfanylpropanamide
CID 107769857
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
4-methoxy-4-methylsulfanyloxane
CID 167295519
(3-methyloxolan-3-yl)methanethiol
CID 155973621
1-cyclopropyl-2-[(4-methoxyoxan-4-yl)methyl]-1-methylguanidine;hydroiodide
CID 110031738
3-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]butan-2-amine
CID 104705834
(E)-N-[(3-methoxyoxolan-3-yl)methyl]but-2-en-1-amine
CID 107899239

Frequently Asked Questions

What is the IUPAC name of (4-methoxyoxan-4-yl)methanethiol?
The IUPAC name of (4-methoxyoxan-4-yl)methanethiol (CID 155822581) is (4-methoxyoxan-4-yl)methanethiol.
What is the SMILES notation for (4-methoxyoxan-4-yl)methanethiol?
The canonical SMILES for (4-methoxyoxan-4-yl)methanethiol is COC1(CS)CCOCC1.
What is the InChIKey of (4-methoxyoxan-4-yl)methanethiol?
The InChIKey is CXDXHZVGQLXOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-8-7(6-10)2-4-9-5-3-7/h10H,2-6H2,1H3.
What are the key properties of (4-methoxyoxan-4-yl)methanethiol?
(4-methoxyoxan-4-yl)methanethiol has a molecular weight of 162.25 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyoxan-4-yl)methanethiol is sourced from PubChem (CID 155822581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).