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

C16H25NS — CID 25104905

IUPAC(3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
SMILESCC1=C[C@H]2[C@H](C(C)C)CC[C@]2(C)[C@@H](N=C=S)CC1
InChIInChI=1S/C16H25NS/c1-11(2)13-7-8-16(4)14(13)9-12(3)5-6-15(16)17-10-18/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15-,16-/m0/s1
InChIKeyBNKMTIDTZNEDLS-VGWMRTNUSA-N
MW263.45 g/mol
LogP4.89
Rot. Bonds2

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

(3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene (PubChem CID 25104905) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene.

Molecular Properties

Compound Name(3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
PubChem CID25104905
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
SMILESCC1=C[C@H]2[C@H](C(C)C)CC[C@]2(C)[C@@H](N=C=S)CC1
InChIInChI=1S/C16H25NS/c1-11(2)13-7-8-16(4)14(13)9-12(3)5-6-15(16)17-10-18/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15-,16-/m0/s1
InChIKeyBNKMTIDTZNEDLS-VGWMRTNUSA-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 (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The IUPAC name of (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene (CID 25104905) is (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene.
What is the SMILES notation for (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The canonical SMILES for (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene is CC1=C[C@H]2[C@H](C(C)C)CC[C@]2(C)[C@@H](N=C=S)CC1.
What is the InChIKey of (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
The InChIKey is BNKMTIDTZNEDLS-VGWMRTNUSA-N. The full InChI is InChI=1S/C16H25NS/c1-11(2)13-7-8-16(4)14(13)9-12(3)5-6-15(16)17-10-18/h9,11,13-15H,5-8H2,1-4H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene?
(3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-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 (3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene is sourced from PubChem (CID 25104905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).