(1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

C16H25NS — CID 162873992

IUPAC(1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESC[C@H]1CCC[C@@H]2C1=C[C@@H](C(C)(C)N=C=S)C[C@@H]2C
InChIInChI=1S/C16H25NS/c1-11-6-5-7-14-12(2)8-13(9-15(11)14)16(3,4)17-10-18/h9,11-14H,5-8H2,1-4H3/t11-,12-,13-,14-/m0/s1
InChIKeyUAAIUTCZMXLPPT-XUXIUFHCSA-N
MW263.45 g/mol
LogP4.89
Rot. Bonds2

About (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

(1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene (PubChem CID 162873992) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.

Molecular Properties

Compound Name(1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
PubChem CID162873992
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
SMILESC[C@H]1CCC[C@@H]2C1=C[C@@H](C(C)(C)N=C=S)C[C@@H]2C
InChIInChI=1S/C16H25NS/c1-11-6-5-7-14-12(2)8-13(9-15(11)14)16(3,4)17-10-18/h9,11-14H,5-8H2,1-4H3/t11-,12-,13-,14-/m0/s1
InChIKeyUAAIUTCZMXLPPT-XUXIUFHCSA-N
XLogP4.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The IUPAC name of (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene (CID 162873992) is (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene.
What is the SMILES notation for (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The canonical SMILES for (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene is C[C@H]1CCC[C@@H]2C1=C[C@@H](C(C)(C)N=C=S)C[C@@H]2C.
What is the InChIKey of (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
The InChIKey is UAAIUTCZMXLPPT-XUXIUFHCSA-N. The full InChI is InChI=1S/C16H25NS/c1-11-6-5-7-14-12(2)8-13(9-15(11)14)16(3,4)17-10-18/h9,11-14H,5-8H2,1-4H3/t11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene?
(1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene has a molecular weight of 263.45 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene is sourced from PubChem (CID 162873992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).