(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid

C11H17NOS2 — CID 3528313

IUPAC(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid
SMILESCC12CCC(C(NC(=S)S)C1=O)C2(C)C
InChIInChI=1S/C11H17NOS2/c1-10(2)6-4-5-11(10,3)8(13)7(6)12-9(14)15/h6-7H,4-5H2,1-3H3,(H2,12,14,15)
InChIKeyTYGIKKCTXUVYPS-UHFFFAOYSA-N
MW243.40 g/mol
LogP2.18
Rot. Bonds1

About (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid

(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid (PubChem CID 3528313) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol. Its IUPAC name is (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid.

Molecular Properties

Compound Name(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid
PubChem CID3528313
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Name(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid
SMILESCC12CCC(C(NC(=S)S)C1=O)C2(C)C
InChIInChI=1S/C11H17NOS2/c1-10(2)6-4-5-11(10,3)8(13)7(6)12-9(14)15/h6-7H,4-5H2,1-3H3,(H2,12,14,15)
InChIKeyTYGIKKCTXUVYPS-UHFFFAOYSA-N
XLogP2.18
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4R)-1,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-one
CID 23240115
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
2-(dimethylamino)-N-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)butanamide
CID 24836052
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetonitrile
CID 163867355
2-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)amino]acetic acid;hydrate;hydrochloride
CID 25090329
(1R,3S,4S)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 98545590
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
(1R,3S,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 71436692

Frequently Asked Questions

What is the IUPAC name of (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid?
The IUPAC name of (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid (CID 3528313) is (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid.
What is the SMILES notation for (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid?
The canonical SMILES for (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid is CC12CCC(C(NC(=S)S)C1=O)C2(C)C.
What is the InChIKey of (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid?
The InChIKey is TYGIKKCTXUVYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS2/c1-10(2)6-4-5-11(10,3)8(13)7(6)12-9(14)15/h6-7H,4-5H2,1-3H3,(H2,12,14,15).
What are the key properties of (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid?
(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid has a molecular weight of 243.40 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)carbamodithioic acid is sourced from PubChem (CID 3528313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).