O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate

C18H24OS2 — CID 10471272

IUPACO-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=S)SCc1ccccc1)C2
InChIInChI=1S/C18H24OS2/c1-17(2)14-9-10-18(17,3)15(11-14)19-16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,18+/m1/s1
InChIKeyTTYMRMRBCRDKRY-VKJFTORMSA-N
MW320.52 g/mol
LogP5.44
Rot. Bonds3

About O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate

O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate (PubChem CID 10471272) has the molecular formula C18H24OS2 and a molecular weight of 320.52 g/mol. Its IUPAC name is O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate
PubChem CID10471272
Molecular FormulaC18H24OS2
Molecular Weight320.52 g/mol
Exact Mass320.13
IUPAC NameO-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=S)SCc1ccccc1)C2
InChIInChI=1S/C18H24OS2/c1-17(2)14-9-10-18(17,3)15(11-14)19-16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,18+/m1/s1
InChIKeyTTYMRMRBCRDKRY-VKJFTORMSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
2-(1-methoxy-2-phenylethenoxy)-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 70124138
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-hydroxy-2-phenylpropanoate
CID 165367546
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
CID 140866808
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483

Frequently Asked Questions

What is the IUPAC name of O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate?
The IUPAC name of O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate (CID 10471272) is O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate.
What is the SMILES notation for O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate?
The canonical SMILES for O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=S)SCc1ccccc1)C2.
What is the InChIKey of O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate?
The InChIKey is TTYMRMRBCRDKRY-VKJFTORMSA-N. The full InChI is InChI=1S/C18H24OS2/c1-17(2)14-9-10-18(17,3)15(11-14)19-16(20)21-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,18+/m1/s1.
What are the key properties of O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate?
O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate has a molecular weight of 320.52 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzylsulfanylmethanethioate is sourced from PubChem (CID 10471272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).