2-propyloctanethial

C11H22S — CID 57421668

IUPAC2-propyloctanethial
SMILESCCCCCCC(C=S)CCC
InChIInChI=1S/C11H22S/c1-3-5-6-7-9-11(10-12)8-4-2/h10-11H,3-9H2,1-2H3
InChIKeyHVUCFBGFTOCMMC-UHFFFAOYSA-N
MW186.36 g/mol
LogP4.37
Rot. Bonds8

About 2-propyloctanethial

2-propyloctanethial (PubChem CID 57421668) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 2-propyloctanethial.

Molecular Properties

Compound Name2-propyloctanethial
PubChem CID57421668
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name2-propyloctanethial
SMILESCCCCCCC(C=S)CCC
InChIInChI=1S/C11H22S/c1-3-5-6-7-9-11(10-12)8-4-2/h10-11H,3-9H2,1-2H3
InChIKeyHVUCFBGFTOCMMC-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoroethenyl)decane
CID 134268972
2-ethylheptadecanal
CID 18629573
10-ethenylnonadecane
CID 57244946
4-ethenyldecane;octan-1-amine
CID 177360659
(3R)-3-ethyloct-1-ene
CID 50898077
ethane;9-ethenylheptadecane;octane
CID 168985515
(4R)-4-fluorodecane
CID 88903478
3-ethyl-1-(3-ethyloctadec-1-enoxy)octadec-1-ene
CID 149436977
5-prop-1-enyltridecane
CID 57064303
2-methyl-4-propyldec-2-enoic acid
CID 173472927
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579

Frequently Asked Questions

What is the IUPAC name of 2-propyloctanethial?
The IUPAC name of 2-propyloctanethial (CID 57421668) is 2-propyloctanethial.
What is the SMILES notation for 2-propyloctanethial?
The canonical SMILES for 2-propyloctanethial is CCCCCCC(C=S)CCC.
What is the InChIKey of 2-propyloctanethial?
The InChIKey is HVUCFBGFTOCMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-3-5-6-7-9-11(10-12)8-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-propyloctanethial?
2-propyloctanethial has a molecular weight of 186.36 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyloctanethial is sourced from PubChem (CID 57421668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).