(1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one

C12H18N4OS — CID 51412941

IUPAC(1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one
SMILESCn1nnnc1S[C@@H]1C(=O)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C12H18N4OS/c1-11(2)7-5-6-12(11,3)9(8(7)17)18-10-13-14-15-16(10)4/h7,9H,5-6H2,1-4H3/t7-,9-,12+/m1/s1
InChIKeyQDOSUTTYCFNLEM-GMEUVTARSA-N
MW266.37 g/mol
LogP1.70
Rot. Bonds2

About (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one

(1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one (PubChem CID 51412941) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one
PubChem CID51412941
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name(1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one
SMILESCn1nnnc1S[C@@H]1C(=O)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C12H18N4OS/c1-11(2)7-5-6-12(11,3)9(8(7)17)18-10-13-14-15-16(10)4/h7,9H,5-6H2,1-4H3/t7-,9-,12+/m1/s1
InChIKeyQDOSUTTYCFNLEM-GMEUVTARSA-N
XLogP1.70
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one (CID 51412941) is (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one is Cn1nnnc1S[C@@H]1C(=O)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
The InChIKey is QDOSUTTYCFNLEM-GMEUVTARSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-11(2)7-5-6-12(11,3)9(8(7)17)18-10-13-14-15-16(10)4/h7,9H,5-6H2,1-4H3/t7-,9-,12+/m1/s1.
What are the key properties of (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one?
(1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one has a molecular weight of 266.37 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4,7,7-trimethyl-3-(1-methyltetrazol-5-yl)sulfanylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 51412941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).