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

C15H29NOS — CID 103829311

IUPAC3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol
SMILESCC1(C)C(NCCSCCCO)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C15H29NOS/c1-14(2)12-5-6-15(3,11-12)13(14)16-7-10-18-9-4-8-17/h12-13,16-17H,4-11H2,1-3H3/t12-,13?,15+/m0/s1
InChIKeyOWWSXTDOWFQBTJ-RMTCENKZSA-N
MW271.47 g/mol
LogP2.91
Rot. Bonds7

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

3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol (PubChem CID 103829311) has the molecular formula C15H29NOS and a molecular weight of 271.47 g/mol. Its IUPAC name is 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol
PubChem CID103829311
Molecular FormulaC15H29NOS
Molecular Weight271.47 g/mol
Exact Mass271.20
IUPAC Name3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol
SMILESCC1(C)C(NCCSCCCO)[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C15H29NOS/c1-14(2)12-5-6-15(3,11-12)13(14)16-7-10-18-9-4-8-17/h12-13,16-17H,4-11H2,1-3H3/t12-,13?,15+/m0/s1
InChIKeyOWWSXTDOWFQBTJ-RMTCENKZSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol (CID 103829311) is 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol is CC1(C)C(NCCSCCCO)[C@]2(C)CC[C@H]1C2.
What is the InChIKey of 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol?
The InChIKey is OWWSXTDOWFQBTJ-RMTCENKZSA-N. The full InChI is InChI=1S/C15H29NOS/c1-14(2)12-5-6-15(3,11-12)13(14)16-7-10-18-9-4-8-17/h12-13,16-17H,4-11H2,1-3H3/t12-,13?,15+/m0/s1.
What are the key properties of 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol?
3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol has a molecular weight of 271.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 103829311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).