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

C17H24OS — CID 10850098

IUPAC(1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2SCc1ccccc1
InChIInChI=1S/C17H24OS/c1-16(2)13-9-10-17(16,3)15(18)14(13)19-11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14+,15+,17+/m1/s1
InChIKeySGGXLJWXVZGWJG-AESZEHBQSA-N
MW276.44 g/mol
LogP4.11
Rot. Bonds3

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

(1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 10850098) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID10850098
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC Name(1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2SCc1ccccc1
InChIInChI=1S/C17H24OS/c1-16(2)13-9-10-17(16,3)15(18)14(13)19-11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14+,15+,17+/m1/s1
InChIKeySGGXLJWXVZGWJG-AESZEHBQSA-N
XLogP4.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 10850098) is (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2SCc1ccccc1.
What is the InChIKey of (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is SGGXLJWXVZGWJG-AESZEHBQSA-N. The full InChI is InChI=1S/C17H24OS/c1-16(2)13-9-10-17(16,3)15(18)14(13)19-11-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14+,15+,17+/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 276.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-benzylsulfanyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 10850098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).