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

C20H30OS — CID 139704143

IUPAC(2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol
SMILESC[C@@H](O)CC(SCC12CCC(CC1)C2(C)C)c1ccccc1
InChIInChI=1S/C20H30OS/c1-15(21)13-18(16-7-5-4-6-8-16)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?/m1/s1
InChIKeyIRMOFVSBALHWDW-WIOLVWRCSA-N
MW318.53 g/mol
LogP5.45
Rot. Bonds6

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

(2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol (PubChem CID 139704143) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol
PubChem CID139704143
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name(2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol
SMILESC[C@@H](O)CC(SCC12CCC(CC1)C2(C)C)c1ccccc1
InChIInChI=1S/C20H30OS/c1-15(21)13-18(16-7-5-4-6-8-16)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?/m1/s1
InChIKeyIRMOFVSBALHWDW-WIOLVWRCSA-N
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol?
The IUPAC name of (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol (CID 139704143) is (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol?
The canonical SMILES for (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol is C[C@@H](O)CC(SCC12CCC(CC1)C2(C)C)c1ccccc1.
What is the InChIKey of (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol?
The InChIKey is IRMOFVSBALHWDW-WIOLVWRCSA-N. The full InChI is InChI=1S/C20H30OS/c1-15(21)13-18(16-7-5-4-6-8-16)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?/m1/s1.
What are the key properties of (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol?
(2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol has a molecular weight of 318.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]-4-phenylbutan-2-ol is sourced from PubChem (CID 139704143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).