[(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol

C10H18S2 — CID 11040515

IUPAC[(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol
SMILESSC[C@@H]1C2CCC(CC2)[C@H]1CS
InChIInChI=1S/C10H18S2/c11-5-9-7-1-2-8(4-3-7)10(9)6-12/h7-12H,1-6H2/t7?,8?,9-,10-/m1/s1
InChIKeyINUFBILTKBSCEN-YDYPAMBWSA-N
MW202.39 g/mol
LogP2.90
Rot. Bonds2

About [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol

[(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol (PubChem CID 11040515) has the molecular formula C10H18S2 and a molecular weight of 202.39 g/mol. Its IUPAC name is [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol.

Molecular Properties

Compound Name[(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol
PubChem CID11040515
Molecular FormulaC10H18S2
Molecular Weight202.39 g/mol
Exact Mass202.08
IUPAC Name[(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol
SMILESSC[C@@H]1C2CCC(CC2)[C@H]1CS
InChIInChI=1S/C10H18S2/c11-5-9-7-1-2-8(4-3-7)10(9)6-12/h7-12H,1-6H2/t7?,8?,9-,10-/m1/s1
InChIKeyINUFBILTKBSCEN-YDYPAMBWSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.39
LogP ≤ 52.90
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 [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol?
The IUPAC name of [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol (CID 11040515) is [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol.
What is the SMILES notation for [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol?
The canonical SMILES for [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol is SC[C@@H]1C2CCC(CC2)[C@H]1CS.
What is the InChIKey of [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol?
The InChIKey is INUFBILTKBSCEN-YDYPAMBWSA-N. The full InChI is InChI=1S/C10H18S2/c11-5-9-7-1-2-8(4-3-7)10(9)6-12/h7-12H,1-6H2/t7?,8?,9-,10-/m1/s1.
What are the key properties of [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol?
[(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol has a molecular weight of 202.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(sulfanylmethyl)-2-bicyclo[2.2.2]octanyl]methanethiol is sourced from PubChem (CID 11040515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).