(1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene

C16H25NS — CID 20847730

IUPAC(1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
SMILESCC(C)C1=C[C@@H]2[C@@H](CC[C@@H]2C)[C@](C)(N=C=S)CC1
InChIInChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)14(15)9-13/h9,11-12,14-15H,5-8H2,1-4H3/t12-,14-,15+,16+/m0/s1
InChIKeyBJUXAFSYNWNLTL-ARLBYUKCSA-N
MW263.45 g/mol
LogP4.89
Rot. Bonds2

About (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene

(1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene (PubChem CID 20847730) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene.

Molecular Properties

Compound Name(1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
PubChem CID20847730
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
SMILESCC(C)C1=C[C@@H]2[C@@H](CC[C@@H]2C)[C@](C)(N=C=S)CC1
InChIInChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)14(15)9-13/h9,11-12,14-15H,5-8H2,1-4H3/t12-,14-,15+,16+/m0/s1
InChIKeyBJUXAFSYNWNLTL-ARLBYUKCSA-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'}

Analyze (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The IUPAC name of (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene (CID 20847730) is (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene.
What is the SMILES notation for (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The canonical SMILES for (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene is CC(C)C1=C[C@@H]2[C@@H](CC[C@@H]2C)[C@](C)(N=C=S)CC1.
What is the InChIKey of (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
The InChIKey is BJUXAFSYNWNLTL-ARLBYUKCSA-N. The full InChI is InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4,17-10-18)15-6-5-12(3)14(15)9-13/h9,11-12,14-15H,5-8H2,1-4H3/t12-,14-,15+,16+/m0/s1.
What are the key properties of (1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene?
(1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene 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,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene is sourced from PubChem (CID 20847730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).