2-methylbutoxymethanethiol

C6H14OS — CID 129171178

IUPAC2-methylbutoxymethanethiol
SMILESCCC(C)COCS
InChIInChI=1S/C6H14OS/c1-3-6(2)4-7-5-8/h6,8H,3-5H2,1-2H3
InChIKeyRKKIZVWDNBVQNA-UHFFFAOYSA-N
MW134.24 g/mol
LogP1.94
Rot. Bonds4

About 2-methylbutoxymethanethiol

2-methylbutoxymethanethiol (PubChem CID 129171178) has the molecular formula C6H14OS and a molecular weight of 134.24 g/mol. Its IUPAC name is 2-methylbutoxymethanethiol.

Molecular Properties

Compound Name2-methylbutoxymethanethiol
PubChem CID129171178
Molecular FormulaC6H14OS
Molecular Weight134.24 g/mol
Exact Mass134.08
IUPAC Name2-methylbutoxymethanethiol
SMILESCCC(C)COCS
InChIInChI=1S/C6H14OS/c1-3-6(2)4-7-5-8/h6,8H,3-5H2,1-2H3
InChIKeyRKKIZVWDNBVQNA-UHFFFAOYSA-N
XLogP1.94
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2-methylbutoxymethanethiol?
The IUPAC name of 2-methylbutoxymethanethiol (CID 129171178) is 2-methylbutoxymethanethiol.
What is the SMILES notation for 2-methylbutoxymethanethiol?
The canonical SMILES for 2-methylbutoxymethanethiol is CCC(C)COCS.
What is the InChIKey of 2-methylbutoxymethanethiol?
The InChIKey is RKKIZVWDNBVQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS/c1-3-6(2)4-7-5-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 2-methylbutoxymethanethiol?
2-methylbutoxymethanethiol has a molecular weight of 134.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutoxymethanethiol is sourced from PubChem (CID 129171178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).