O-carboxy pentanethioate

C6H10O3S — CID 141099103

IUPACO-carboxy pentanethioate
SMILESCCCCC(=S)OC(=O)O
InChIInChI=1S/C6H10O3S/c1-2-3-4-5(10)9-6(7)8/h2-4H2,1H3,(H,7,8)
InChIKeyUMMHEFHNELQEAW-UHFFFAOYSA-N
MW162.21 g/mol
LogP2.20
Rot. Bonds3

About O-carboxy pentanethioate

O-carboxy pentanethioate (PubChem CID 141099103) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is O-carboxy pentanethioate.

Molecular Properties

Compound NameO-carboxy pentanethioate
PubChem CID141099103
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC NameO-carboxy pentanethioate
SMILESCCCCC(=S)OC(=O)O
InChIInChI=1S/C6H10O3S/c1-2-3-4-5(10)9-6(7)8/h2-4H2,1H3,(H,7,8)
InChIKeyUMMHEFHNELQEAW-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carboxy 2-methylidenehexanoate
CID 170167153
azane;carboxy octadecanoate
CID 174916170
dipentanoyl hexanedioate
CID 174373362
sodium;carboxy octadecanoate;hydride
CID 174446369
dodec-1-en-2-yl hydrogen carbonate
CID 87655862
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531
lanthanum;pentanoic acid
CID 88604988
CID 159436476
CID 159436476
pentanoic acid;stannane
CID 173249748
butoxymethanedithioic acid;propanoic acid
CID 174237104
O-heptadecyl pentanethioate
CID 139806129

Frequently Asked Questions

What is the IUPAC name of O-carboxy pentanethioate?
The IUPAC name of O-carboxy pentanethioate (CID 141099103) is O-carboxy pentanethioate.
What is the SMILES notation for O-carboxy pentanethioate?
The canonical SMILES for O-carboxy pentanethioate is CCCCC(=S)OC(=O)O.
What is the InChIKey of O-carboxy pentanethioate?
The InChIKey is UMMHEFHNELQEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c1-2-3-4-5(10)9-6(7)8/h2-4H2,1H3,(H,7,8).
What are the key properties of O-carboxy pentanethioate?
O-carboxy pentanethioate has a molecular weight of 162.21 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-carboxy pentanethioate is sourced from PubChem (CID 141099103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).