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

C11H17F3OS — CID 156654390

IUPAC(1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol
SMILESCC1(C)[C@H]2C[C@H](S)[C@@H]([C@H](O)C(F)(F)F)[C@@H]1C2
InChIInChI=1S/C11H17F3OS/c1-10(2)5-3-6(10)8(7(16)4-5)9(15)11(12,13)14/h5-9,15-16H,3-4H2,1-2H3/t5-,6+,7+,8+,9+/m1/s1
InChIKeyVDQNFUCVROLQBF-QVWMKHDWSA-N
MW254.32 g/mol
LogP2.89
Rot. Bonds1

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

(1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol (PubChem CID 156654390) has the molecular formula C11H17F3OS and a molecular weight of 254.32 g/mol. Its IUPAC name is (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol
PubChem CID156654390
Molecular FormulaC11H17F3OS
Molecular Weight254.32 g/mol
Exact Mass254.10
IUPAC Name(1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol
SMILESCC1(C)[C@H]2C[C@H](S)[C@@H]([C@H](O)C(F)(F)F)[C@@H]1C2
InChIInChI=1S/C11H17F3OS/c1-10(2)5-3-6(10)8(7(16)4-5)9(15)11(12,13)14/h5-9,15-16H,3-4H2,1-2H3/t5-,6+,7+,8+,9+/m1/s1
InChIKeyVDQNFUCVROLQBF-QVWMKHDWSA-N
XLogP2.89
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol?
The IUPAC name of (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol (CID 156654390) is (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol is CC1(C)[C@H]2C[C@H](S)[C@@H]([C@H](O)C(F)(F)F)[C@@H]1C2.
What is the InChIKey of (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol?
The InChIKey is VDQNFUCVROLQBF-QVWMKHDWSA-N. The full InChI is InChI=1S/C11H17F3OS/c1-10(2)5-3-6(10)8(7(16)4-5)9(15)11(12,13)14/h5-9,15-16H,3-4H2,1-2H3/t5-,6+,7+,8+,9+/m1/s1.
What are the key properties of (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol?
(1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol has a molecular weight of 254.32 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S,2R,3S,5R)-6,6-dimethyl-3-sulfanyl-2-bicyclo[3.1.1]heptanyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 156654390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).