6-isothiocyanatohexyl propanoate

C10H17NO2S — CID 144983698

IUPAC6-isothiocyanatohexyl propanoate
SMILESCCC(=O)OCCCCCCN=C=S
InChIInChI=1S/C10H17NO2S/c1-2-10(12)13-8-6-4-3-5-7-11-9-14/h2-8H2,1H3
InChIKeyVVKVPQHOOMFTPJ-UHFFFAOYSA-N
MW215.32 g/mol
LogP2.60
Rot. Bonds8

About 6-isothiocyanatohexyl propanoate

6-isothiocyanatohexyl propanoate (PubChem CID 144983698) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 6-isothiocyanatohexyl propanoate.

Molecular Properties

Compound Name6-isothiocyanatohexyl propanoate
PubChem CID144983698
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name6-isothiocyanatohexyl propanoate
SMILESCCC(=O)OCCCCCCN=C=S
InChIInChI=1S/C10H17NO2S/c1-2-10(12)13-8-6-4-3-5-7-11-9-14/h2-8H2,1H3
InChIKeyVVKVPQHOOMFTPJ-UHFFFAOYSA-N
XLogP2.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

14-propanoyloxytetradecyl propanoate
CID 100931915
4-propanoyloxybutyl propanoate
CID 58069301
9-hydroxynonyl propanoate
CID 90020173
4-dodecylsulfanylcarbothioylsulfanylbutyl propanoate
CID 141375827
pentyl propanoate;hydrofluoride
CID 174645674
octyl propanoate;propanoic acid
CID 87090257
undec-8-ynyl propanoate
CID 132532033
4-iodobutyl propanoate
CID 11780110
azane;dodecyl propanoate;propanoic acid
CID 87327250
12-oxo-12-(10-propanoyloxydecoxy)dodecanoic acid
CID 118033576
3-aminopropyl propanoate;hydrochloride
CID 91621397
[(Z)-dodec-7-enyl] propanoate
CID 56935984

Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanatohexyl propanoate?
The IUPAC name of 6-isothiocyanatohexyl propanoate (CID 144983698) is 6-isothiocyanatohexyl propanoate.
What is the SMILES notation for 6-isothiocyanatohexyl propanoate?
The canonical SMILES for 6-isothiocyanatohexyl propanoate is CCC(=O)OCCCCCCN=C=S.
What is the InChIKey of 6-isothiocyanatohexyl propanoate?
The InChIKey is VVKVPQHOOMFTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-2-10(12)13-8-6-4-3-5-7-11-9-14/h2-8H2,1H3.
What are the key properties of 6-isothiocyanatohexyl propanoate?
6-isothiocyanatohexyl propanoate has a molecular weight of 215.32 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanatohexyl propanoate is sourced from PubChem (CID 144983698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).