(2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol

C20H30O2S — CID 139705703

IUPAC(2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol
SMILESC[C@H](O)CC(c1ccccc1)S(=O)CC12CCC(CC1)C2(C)C
InChIInChI=1S/C20H30O2S/c1-15(21)13-18(16-7-5-4-6-8-16)23(22)14-20-11-9-17(10-12-20)19(20,2)3/h4-8,15,17-18,21H,9-14H2,1-3H3/t15-,17?,18?,20?,23?/m0/s1
InChIKeyGCEOGSWYQZMKSD-DBBQDZONSA-N
MW334.52 g/mol
LogP4.46
Rot. Bonds6

About (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol

(2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol (PubChem CID 139705703) has the molecular formula C20H30O2S and a molecular weight of 334.52 g/mol. Its IUPAC name is (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol
PubChem CID139705703
Molecular FormulaC20H30O2S
Molecular Weight334.52 g/mol
Exact Mass334.20
IUPAC Name(2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol
SMILESC[C@H](O)CC(c1ccccc1)S(=O)CC12CCC(CC1)C2(C)C
InChIInChI=1S/C20H30O2S/c1-15(21)13-18(16-7-5-4-6-8-16)23(22)14-20-11-9-17(10-12-20)19(20,2)3/h4-8,15,17-18,21H,9-14H2,1-3H3/t15-,17?,18?,20?,23?/m0/s1
InChIKeyGCEOGSWYQZMKSD-DBBQDZONSA-N
XLogP4.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol?
The IUPAC name of (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol (CID 139705703) is (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol.
What is the SMILES notation for (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol?
The canonical SMILES for (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol is C[C@H](O)CC(c1ccccc1)S(=O)CC12CCC(CC1)C2(C)C.
What is the InChIKey of (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol?
The InChIKey is GCEOGSWYQZMKSD-DBBQDZONSA-N. The full InChI is InChI=1S/C20H30O2S/c1-15(21)13-18(16-7-5-4-6-8-16)23(22)14-20-11-9-17(10-12-20)19(20,2)3/h4-8,15,17-18,21H,9-14H2,1-3H3/t15-,17?,18?,20?,23?/m0/s1.
What are the key properties of (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol?
(2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol has a molecular weight of 334.52 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfinyl]-4-phenylbutan-2-ol is sourced from PubChem (CID 139705703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).