4-ethoxybutoxymethanethiol

C7H16O2S — CID 87914042

IUPAC4-ethoxybutoxymethanethiol
SMILESCCOCCCCOCS
InChIInChI=1S/C7H16O2S/c1-2-8-5-3-4-6-9-7-10/h10H,2-7H2,1H3
InChIKeyMLNZIAZLWGRFNZ-UHFFFAOYSA-N
MW164.27 g/mol
LogP1.71
Rot. Bonds7

About 4-ethoxybutoxymethanethiol

4-ethoxybutoxymethanethiol (PubChem CID 87914042) has the molecular formula C7H16O2S and a molecular weight of 164.27 g/mol. Its IUPAC name is 4-ethoxybutoxymethanethiol.

Molecular Properties

Compound Name4-ethoxybutoxymethanethiol
PubChem CID87914042
Molecular FormulaC7H16O2S
Molecular Weight164.27 g/mol
Exact Mass164.09
IUPAC Name4-ethoxybutoxymethanethiol
SMILESCCOCCCCOCS
InChIInChI=1S/C7H16O2S/c1-2-8-5-3-4-6-9-7-10/h10H,2-7H2,1H3
InChIKeyMLNZIAZLWGRFNZ-UHFFFAOYSA-N
XLogP1.71
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

4-ethoxybutoxymethanamine
CID 87914089
4-ethoxybutan-1-amine;hydrochloride
CID 87771260
3-(4-ethoxybutoxy)propan-1-amine
CID 87914179
1,9-diethoxynonan-5-one
CID 150666797
ethane;1-ethoxybutane
CID 143206406
1-(3-ethoxypropoxy)-4-methoxybutane
CID 59660847
1-(3-ethoxypropoxy)tetradecane
CID 91693148
1-chloro-14-ethoxytetradecane
CID 173330502
10-ethoxydecan-1-ol
CID 22412883
tris(4-ethoxybutyl) arsorite
CID 139727024
6-ethoxyhexyl 7-sulfanylheptanoate
CID 54496855
6-ethoxyhexyl acetate
CID 123617931

Frequently Asked Questions

What is the IUPAC name of 4-ethoxybutoxymethanethiol?
The IUPAC name of 4-ethoxybutoxymethanethiol (CID 87914042) is 4-ethoxybutoxymethanethiol.
What is the SMILES notation for 4-ethoxybutoxymethanethiol?
The canonical SMILES for 4-ethoxybutoxymethanethiol is CCOCCCCOCS.
What is the InChIKey of 4-ethoxybutoxymethanethiol?
The InChIKey is MLNZIAZLWGRFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2S/c1-2-8-5-3-4-6-9-7-10/h10H,2-7H2,1H3.
What are the key properties of 4-ethoxybutoxymethanethiol?
4-ethoxybutoxymethanethiol has a molecular weight of 164.27 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybutoxymethanethiol is sourced from PubChem (CID 87914042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).