(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol

C11H20O2S — CID 87752815

IUPAC(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol
SMILESCC1(C)[C@@H]2C[C@H]1[C@](O)(CCS)[C@@H](O)C2
InChIInChI=1S/C11H20O2S/c1-10(2)7-5-8(10)11(13,3-4-14)9(12)6-7/h7-9,12-14H,3-6H2,1-2H3/t7-,8-,9+,11-/m1/s1
InChIKeyAYVZPLUJQWZVEF-SDNRWEOFSA-N
MW216.35 g/mol
LogP1.46
Rot. Bonds2

About (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol

(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol (PubChem CID 87752815) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol
PubChem CID87752815
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol
SMILESCC1(C)[C@@H]2C[C@H]1[C@](O)(CCS)[C@@H](O)C2
InChIInChI=1S/C11H20O2S/c1-10(2)7-5-8(10)11(13,3-4-14)9(12)6-7/h7-9,12-14H,3-6H2,1-2H3/t7-,8-,9+,11-/m1/s1
InChIKeyAYVZPLUJQWZVEF-SDNRWEOFSA-N
XLogP1.46
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol (CID 87752815) is (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol is CC1(C)[C@@H]2C[C@H]1[C@](O)(CCS)[C@@H](O)C2.
What is the InChIKey of (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is AYVZPLUJQWZVEF-SDNRWEOFSA-N. The full InChI is InChI=1S/C11H20O2S/c1-10(2)7-5-8(10)11(13,3-4-14)9(12)6-7/h7-9,12-14H,3-6H2,1-2H3/t7-,8-,9+,11-/m1/s1.
What are the key properties of (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol?
(1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 216.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R)-6,6-dimethyl-2-(2-sulfanylethyl)bicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 87752815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).