2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate

C18H29NO4S — CID 174747103

IUPAC2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C.N#CSCC(=O)O
InChIInChI=1S/C15H26O2.C3H3NO2S/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;4-2-7-1-3(5)6/h10-12H,6-9H2,1-5H3;1H2,(H,5,6)/t10?,11-,12?,15-;/m1./s1
InChIKeyTVXWOHUAEVIVJJ-FVRZLUNCSA-N
MW355.50 g/mol
LogP4.08
Rot. Bonds5

About 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate

2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (PubChem CID 174747103) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.

Molecular Properties

Compound Name2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
PubChem CID174747103
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C.N#CSCC(=O)O
InChIInChI=1S/C15H26O2.C3H3NO2S/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;4-2-7-1-3(5)6/h10-12H,6-9H2,1-5H3;1H2,(H,5,6)/t10?,11-,12?,15-;/m1./s1
InChIKeyTVXWOHUAEVIVJJ-FVRZLUNCSA-N
XLogP4.08
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The IUPAC name of 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate (CID 174747103) is 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate.
What is the SMILES notation for 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The canonical SMILES for 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is CCC(C)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C.N#CSCC(=O)O.
What is the InChIKey of 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
The InChIKey is TVXWOHUAEVIVJJ-FVRZLUNCSA-N. The full InChI is InChI=1S/C15H26O2.C3H3NO2S/c1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;4-2-7-1-3(5)6/h10-12H,6-9H2,1-5H3;1H2,(H,5,6)/t10?,11-,12?,15-;/m1./s1.
What are the key properties of 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate?
2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate has a molecular weight of 355.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate is sourced from PubChem (CID 174747103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).