1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol

C11H20OS — CID 172676182

IUPAC1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol
SMILESCC(O)[C@@H]1[C@@H](S)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H20OS/c1-6(12)10-8-4-7(5-9(10)13)11(8,2)3/h6-10,12-13H,4-5H2,1-3H3/t6?,7-,8+,9+,10+/m1/s1
InChIKeyQTAJIAQXRAKSFN-IYZBLWNWSA-N
MW200.35 g/mol
LogP2.35
Rot. Bonds1

About 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol

1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol (PubChem CID 172676182) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol.

Molecular Properties

Compound Name1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol
PubChem CID172676182
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol
SMILESCC(O)[C@@H]1[C@@H](S)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C11H20OS/c1-6(12)10-8-4-7(5-9(10)13)11(8,2)3/h6-10,12-13H,4-5H2,1-3H3/t6?,7-,8+,9+,10+/m1/s1
InChIKeyQTAJIAQXRAKSFN-IYZBLWNWSA-N
XLogP2.35
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol with MolForge

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Related Compounds

(1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol
CID 156654390
ethane;3,6,6-trimethyl-2-propan-2-ylbicyclo[3.1.1]heptane
CID 163598600
CID 10450064
CID 10450064
dichloro-[(1R,2R,3R,5R)-6,6-dimethyl-2-propan-2-yl-3-bicyclo[3.1.1]heptanyl]borane
CID 134978873
(1S,2R,3R,5S)-2,3,6,6-tetramethylbicyclo[3.1.1]heptane
CID 54037788
(1R,2S,3S,5S)-2,6,6-trimethyl-3-propan-2-yloxybicyclo[3.1.1]heptane
CID 59271954
4-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)butan-2-ol
CID 45097192
2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 59658228
(1R,2S,5R)-2,6,6-trimethyl-3-propan-2-ylbicyclo[3.1.1]heptane
CID 140665995
[(1S,2R,3R,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 58892133
N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiohydroxylamine
CID 89185776
(1S,2R,5S)-6,6-dimethyl-2-propan-2-ylbicyclo[3.1.1]heptane;sulfane
CID 157194003

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol?
The IUPAC name of 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol (CID 172676182) is 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol.
What is the SMILES notation for 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol?
The canonical SMILES for 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol is CC(O)[C@@H]1[C@@H](S)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol?
The InChIKey is QTAJIAQXRAKSFN-IYZBLWNWSA-N. The full InChI is InChI=1S/C11H20OS/c1-6(12)10-8-4-7(5-9(10)13)11(8,2)3/h6-10,12-13H,4-5H2,1-3H3/t6?,7-,8+,9+,10+/m1/s1.
What are the key properties of 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol?
1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol has a molecular weight of 200.35 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]ethanol is sourced from PubChem (CID 172676182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).