(1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol

C20H29NOS — CID 134928903

IUPAC(1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol
SMILESC=CC[C@H](NSC1C(O)[C@]2(C)CC[C@H]1C2(C)C)c1ccccc1
InChIInChI=1S/C20H29NOS/c1-5-9-16(14-10-7-6-8-11-14)21-23-17-15-12-13-20(4,18(17)22)19(15,2)3/h5-8,10-11,15-18,21-22H,1,9,12-13H2,2-4H3/t15-,16+,17?,18?,20+/m1/s1
InChIKeyOOGNUDITOATLQJ-FOBNLEPYSA-N
MW331.52 g/mol
LogP4.73
Rot. Bonds6

About (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol

(1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol (PubChem CID 134928903) has the molecular formula C20H29NOS and a molecular weight of 331.52 g/mol. Its IUPAC name is (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol
PubChem CID134928903
Molecular FormulaC20H29NOS
Molecular Weight331.52 g/mol
Exact Mass331.20
IUPAC Name(1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol
SMILESC=CC[C@H](NSC1C(O)[C@]2(C)CC[C@H]1C2(C)C)c1ccccc1
InChIInChI=1S/C20H29NOS/c1-5-9-16(14-10-7-6-8-11-14)21-23-17-15-12-13-20(4,18(17)22)19(15,2)3/h5-8,10-11,15-18,21-22H,1,9,12-13H2,2-4H3/t15-,16+,17?,18?,20+/m1/s1
InChIKeyOOGNUDITOATLQJ-FOBNLEPYSA-N
XLogP4.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol (CID 134928903) is (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol is C=CC[C@H](NSC1C(O)[C@]2(C)CC[C@H]1C2(C)C)c1ccccc1.
What is the InChIKey of (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is OOGNUDITOATLQJ-FOBNLEPYSA-N. The full InChI is InChI=1S/C20H29NOS/c1-5-9-16(14-10-7-6-8-11-14)21-23-17-15-12-13-20(4,18(17)22)19(15,2)3/h5-8,10-11,15-18,21-22H,1,9,12-13H2,2-4H3/t15-,16+,17?,18?,20+/m1/s1.
What are the key properties of (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol?
(1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 331.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1,7,7-trimethyl-3-[[(1S)-1-phenylbut-3-enyl]amino]sulfanylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 134928903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).