(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol

C10H18OS — CID 168820197

IUPAC(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CCC1(C)[C@H](S)[C@@H]2O
InChIInChI=1S/C10H18OS/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10?/m0/s1
InChIKeyLAULVEPPEWZIAV-ZYPUDGPYSA-N
MW186.32 g/mol
LogP2.10
Rot. Bonds

About (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol

(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol (PubChem CID 168820197) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
PubChem CID168820197
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CCC1(C)[C@H](S)[C@@H]2O
InChIInChI=1S/C10H18OS/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10?/m0/s1
InChIKeyLAULVEPPEWZIAV-ZYPUDGPYSA-N
XLogP2.10
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
3-(dimethylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 547533
(1R,2R,3S,4S)-4,7,7-trimethyl-3-(methylamino)bicyclo[2.2.1]heptan-2-ol
CID 22217643
(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 15349595
(1R,2R,3S,4R)-3-(hydroxyamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124910474
(1S,2S,3R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diamine
CID 18389887
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288
1,7,7-trimethyl-3-(propan-2-ylamino)bicyclo[2.2.1]heptan-2-ol
CID 14764693
1,7,7-trimethyl-3-(2-phenylhydrazinyl)bicyclo[2.2.1]heptan-2-ol
CID 102377382
2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
CID 11868352
(1R,2R,3S,4R)-3-(2-hydroxyethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124768497

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol (CID 168820197) is (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CCC1(C)[C@H](S)[C@@H]2O.
What is the InChIKey of (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is LAULVEPPEWZIAV-ZYPUDGPYSA-N. The full InChI is InChI=1S/C10H18OS/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10?/m0/s1.
What are the key properties of (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 186.32 g/mol, XLogP of 2.10, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 168820197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).