3-hexoxypropanethioamide

C9H19NOS — CID 29002450

IUPAC3-hexoxypropanethioamide
SMILESCCCCCCOCCC(N)=S
InChIInChI=1S/C9H19NOS/c1-2-3-4-5-7-11-8-6-9(10)12/h2-8H2,1H3,(H2,10,12)
InChIKeyPWLRDMJXGWDXMB-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.26
Rot. Bonds8

About 3-hexoxypropanethioamide

3-hexoxypropanethioamide (PubChem CID 29002450) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 3-hexoxypropanethioamide.

Molecular Properties

Compound Name3-hexoxypropanethioamide
PubChem CID29002450
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name3-hexoxypropanethioamide
SMILESCCCCCCOCCC(N)=S
InChIInChI=1S/C9H19NOS/c1-2-3-4-5-7-11-8-6-9(10)12/h2-8H2,1H3,(H2,10,12)
InChIKeyPWLRDMJXGWDXMB-UHFFFAOYSA-N
XLogP2.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-propoxypropanethioamide
CID 43248084
3-dodecoxypropanamide
CID 22235134
3-dodecoxypropanamide;hydrobromide
CID 175357705
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-dodecoxyhexadecane
CID 22256973
1-decoxydocosane
CID 87077677
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of 3-hexoxypropanethioamide?
The IUPAC name of 3-hexoxypropanethioamide (CID 29002450) is 3-hexoxypropanethioamide.
What is the SMILES notation for 3-hexoxypropanethioamide?
The canonical SMILES for 3-hexoxypropanethioamide is CCCCCCOCCC(N)=S.
What is the InChIKey of 3-hexoxypropanethioamide?
The InChIKey is PWLRDMJXGWDXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-2-3-4-5-7-11-8-6-9(10)12/h2-8H2,1H3,(H2,10,12).
What are the key properties of 3-hexoxypropanethioamide?
3-hexoxypropanethioamide has a molecular weight of 189.32 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxypropanethioamide is sourced from PubChem (CID 29002450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).