butoxymethanethiol

C5H12OS — CID 12820080

IUPACbutoxymethanethiol
SMILESCCCCOCS
InChIInChI=1S/C5H12OS/c1-2-3-4-6-5-7/h7H,2-5H2,1H3
InChIKeyOHWDITBVXSGBEG-UHFFFAOYSA-N
MW120.22 g/mol
LogP1.69
Rot. Bonds4

About butoxymethanethiol

butoxymethanethiol (PubChem CID 12820080) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is butoxymethanethiol.

Molecular Properties

Compound Namebutoxymethanethiol
PubChem CID12820080
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Namebutoxymethanethiol
SMILESCCCCOCS
InChIInChI=1S/C5H12OS/c1-2-3-4-6-5-7/h7H,2-5H2,1H3
InChIKeyOHWDITBVXSGBEG-UHFFFAOYSA-N
XLogP1.69
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butoxymethanethiol?
The IUPAC name of butoxymethanethiol (CID 12820080) is butoxymethanethiol.
What is the SMILES notation for butoxymethanethiol?
The canonical SMILES for butoxymethanethiol is CCCCOCS.
What is the InChIKey of butoxymethanethiol?
The InChIKey is OHWDITBVXSGBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-2-3-4-6-5-7/h7H,2-5H2,1H3.
What are the key properties of butoxymethanethiol?
butoxymethanethiol has a molecular weight of 120.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethanethiol is sourced from PubChem (CID 12820080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).