2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol

C15H29NOS — CID 103829316

IUPAC2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol
SMILESCSC(CO)C(C)NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C15H29NOS/c1-10(12(9-17)18-5)16-13-14(2,3)11-6-7-15(13,4)8-11/h10-13,16-17H,6-9H2,1-5H3/t10?,11-,12?,13?,15+/m0/s1
InChIKeyXVZPOYMTKZAGJG-IBVRPIMISA-N
MW271.47 g/mol
LogP2.90
Rot. Bonds5

About 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol

2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol (PubChem CID 103829316) has the molecular formula C15H29NOS and a molecular weight of 271.47 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol
PubChem CID103829316
Molecular FormulaC15H29NOS
Molecular Weight271.47 g/mol
Exact Mass271.20
IUPAC Name2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol
SMILESCSC(CO)C(C)NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C15H29NOS/c1-10(12(9-17)18-5)16-13-14(2,3)11-6-7-15(13,4)8-11/h10-13,16-17H,6-9H2,1-5H3/t10?,11-,12?,13?,15+/m0/s1
InChIKeyXVZPOYMTKZAGJG-IBVRPIMISA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol (CID 103829316) is 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol is CSC(CO)C(C)NC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol?
The InChIKey is XVZPOYMTKZAGJG-IBVRPIMISA-N. The full InChI is InChI=1S/C15H29NOS/c1-10(12(9-17)18-5)16-13-14(2,3)11-6-7-15(13,4)8-11/h10-13,16-17H,6-9H2,1-5H3/t10?,11-,12?,13?,15+/m0/s1.
What are the key properties of 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol?
2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol has a molecular weight of 271.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]butan-1-ol is sourced from PubChem (CID 103829316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).