(2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate

C18H25NO3S — CID 174453744

IUPAC(2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate
SMILESCCC(=CC1C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)OC(=O)CSC#N
InChIInChI=1S/C18H25NO3S/c1-5-12(16(21)22-15(20)10-23-11-19)8-14-9-13-6-7-18(14,4)17(13,2)3/h8,13-14H,5-7,9-10H2,1-4H3/t13-,14?,18-/m1/s1
InChIKeyAUWQDDAAAUGEBB-VZGYSGOJSA-N
MW335.47 g/mol
LogP4.07
Rot. Bonds5

About (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate

(2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate (PubChem CID 174453744) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate.

Molecular Properties

Compound Name(2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate
PubChem CID174453744
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate
SMILESCCC(=CC1C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)OC(=O)CSC#N
InChIInChI=1S/C18H25NO3S/c1-5-12(16(21)22-15(20)10-23-11-19)8-14-9-13-6-7-18(14,4)17(13,2)3/h8,13-14H,5-7,9-10H2,1-4H3/t13-,14?,18-/m1/s1
InChIKeyAUWQDDAAAUGEBB-VZGYSGOJSA-N
XLogP4.07
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
CID 174833165
2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid
CID 174393297
2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 174747103
(ethoxycarbonylamino) 2-methyl-3-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate
CID 174106356
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate
CID 174418190
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate
CID 6581701
(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl chloride
CID 86307397
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 118693007
2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 47181974
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-propan-2-ylsulfanylacetate
CID 112725634
butyl 2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-enoate;2-methylprop-2-enoic acid
CID 174534276

Frequently Asked Questions

What is the IUPAC name of (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate?
The IUPAC name of (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate (CID 174453744) is (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate.
What is the SMILES notation for (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate?
The canonical SMILES for (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate is CCC(=CC1C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)OC(=O)CSC#N.
What is the InChIKey of (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate?
The InChIKey is AUWQDDAAAUGEBB-VZGYSGOJSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-12(16(21)22-15(20)10-23-11-19)8-14-9-13-6-7-18(14,4)17(13,2)3/h8,13-14H,5-7,9-10H2,1-4H3/t13-,14?,18-/m1/s1.
What are the key properties of (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate?
(2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate has a molecular weight of 335.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiocyanatoacetyl) 2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylidene]butanoate is sourced from PubChem (CID 174453744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).