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

C12H22OS — CID 6572867

IUPAC2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](SCCO)C2
InChIInChI=1S/C12H22OS/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9-,10+,12-/m0/s1
InChIKeyAGZBMLIJEPVRHP-UMNHJUIQSA-N
MW214.37 g/mol
LogP2.93
Rot. Bonds3

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

2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol (PubChem CID 6572867) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol.

Molecular Properties

Compound Name2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
PubChem CID6572867
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](SCCO)C2
InChIInChI=1S/C12H22OS/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9-,10+,12-/m0/s1
InChIKeyAGZBMLIJEPVRHP-UMNHJUIQSA-N
XLogP2.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol?
The IUPAC name of 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol (CID 6572867) is 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol.
What is the SMILES notation for 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol?
The canonical SMILES for 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol is CC1(C)[C@H]2CC[C@@]1(C)[C@H](SCCO)C2.
What is the InChIKey of 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol?
The InChIKey is AGZBMLIJEPVRHP-UMNHJUIQSA-N. The full InChI is InChI=1S/C12H22OS/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9-,10+,12-/m0/s1.
What are the key properties of 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol?
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol has a molecular weight of 214.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfanyl]ethanol is sourced from PubChem (CID 6572867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).