1-propoxypropane-1-thiol

C6H14OS — CID 57215222

IUPAC1-propoxypropane-1-thiol
SMILESCCCOC(S)CC
InChIInChI=1S/C6H14OS/c1-3-5-7-6(8)4-2/h6,8H,3-5H2,1-2H3
InChIKeyFEVAQPSAWHHZAS-UHFFFAOYSA-N
MW134.24 g/mol
LogP2.08
Rot. Bonds4

About 1-propoxypropane-1-thiol

1-propoxypropane-1-thiol (PubChem CID 57215222) has the molecular formula C6H14OS and a molecular weight of 134.24 g/mol. Its IUPAC name is 1-propoxypropane-1-thiol.

Molecular Properties

Compound Name1-propoxypropane-1-thiol
PubChem CID57215222
Molecular FormulaC6H14OS
Molecular Weight134.24 g/mol
Exact Mass134.08
IUPAC Name1-propoxypropane-1-thiol
SMILESCCCOC(S)CC
InChIInChI=1S/C6H14OS/c1-3-5-7-6(8)4-2/h6,8H,3-5H2,1-2H3
InChIKeyFEVAQPSAWHHZAS-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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'}

Analyze 1-propoxypropane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(ethoxymethoxy)propane-1-thiol
CID 173191953
(2R,3R)-2,3-dipropoxybutane
CID 118445331
1-methoxy-1-propoxypropane
CID 19963975
1-propoxypropan-1-ol;hydrate
CID 174406445
3,3-dipropoxyprop-1-yne
CID 22737752
O-(1-sulfanylpropyl)hydroxylamine
CID 155907410
1-(1-butoxybutoxy)propane-1-thiol
CID 173191873
(2R,3R,4R,5S)-1,2,3,4,5,6-hexapropoxyhexane
CID 87742557
dimethyltin;1-propoxypropan-1-ol
CID 174652896
3-propoxyheptane
CID 91289422
1,1,1-trifluoro-3-propoxy-2,2-bis(trifluoromethyl)butane
CID 163452103
N-methyl-2-propoxybutan-1-amine
CID 62452056

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropane-1-thiol?
The IUPAC name of 1-propoxypropane-1-thiol (CID 57215222) is 1-propoxypropane-1-thiol.
What is the SMILES notation for 1-propoxypropane-1-thiol?
The canonical SMILES for 1-propoxypropane-1-thiol is CCCOC(S)CC.
What is the InChIKey of 1-propoxypropane-1-thiol?
The InChIKey is FEVAQPSAWHHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS/c1-3-5-7-6(8)4-2/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-propoxypropane-1-thiol?
1-propoxypropane-1-thiol has a molecular weight of 134.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropane-1-thiol is sourced from PubChem (CID 57215222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).