1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione

C23H43NOS — CID 10452461

IUPAC1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione
SMILESCCCCCCCCCCCC(=S)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C23H43NOS/c1-4-5-6-7-8-9-10-11-12-13-22(26)24-17-15-20-19(2)21(25)14-16-23(20,3)18-24/h19-21,25H,4-18H2,1-3H3/t19-,20-,21-,23+/m0/s1
InChIKeyKEOYGWMFSCQWJY-VVSUKSJXSA-N
MW381.67 g/mol
LogP6.35
Rot. Bonds10

About 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione

1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione (PubChem CID 10452461) has the molecular formula C23H43NOS and a molecular weight of 381.67 g/mol. Its IUPAC name is 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione.

Molecular Properties

Compound Name1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione
PubChem CID10452461
Molecular FormulaC23H43NOS
Molecular Weight381.67 g/mol
Exact Mass381.31
IUPAC Name1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione
SMILESCCCCCCCCCCCC(=S)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIInChI=1S/C23H43NOS/c1-4-5-6-7-8-9-10-11-12-13-22(26)24-17-15-20-19(2)21(25)14-16-23(20,3)18-24/h19-21,25H,4-18H2,1-3H3/t19-,20-,21-,23+/m0/s1
InChIKeyKEOYGWMFSCQWJY-VVSUKSJXSA-N
XLogP6.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.67
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione?
The IUPAC name of 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione (CID 10452461) is 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione.
What is the SMILES notation for 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione?
The canonical SMILES for 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione is CCCCCCCCCCCC(=S)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1.
What is the InChIKey of 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione?
The InChIKey is KEOYGWMFSCQWJY-VVSUKSJXSA-N. The full InChI is InChI=1S/C23H43NOS/c1-4-5-6-7-8-9-10-11-12-13-22(26)24-17-15-20-19(2)21(25)14-16-23(20,3)18-24/h19-21,25H,4-18H2,1-3H3/t19-,20-,21-,23+/m0/s1.
What are the key properties of 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione?
1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione has a molecular weight of 381.67 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]dodecane-1-thione is sourced from PubChem (CID 10452461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).