(3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene

C16H25NS — CID 22832192

IUPAC(3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCC[C@]2(C)CCC([C@H](N=C=S)C(C)C)[C@H]12
InChIInChI=1S/C16H25NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h11,13-15H,3,5-9H2,1-2,4H3/t13?,14-,15+,16+/m0/s1
InChIKeyVLHPSDISSNMOQB-JAAVRUMLSA-N
MW263.45 g/mol
LogP4.89
Rot. Bonds3

About (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene

(3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene (PubChem CID 22832192) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene.

Molecular Properties

Compound Name(3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
PubChem CID22832192
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
SMILESC=C1CCC[C@]2(C)CCC([C@H](N=C=S)C(C)C)[C@H]12
InChIInChI=1S/C16H25NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h11,13-15H,3,5-9H2,1-2,4H3/t13?,14-,15+,16+/m0/s1
InChIKeyVLHPSDISSNMOQB-JAAVRUMLSA-N
XLogP4.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene with MolForge

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Related Compounds

(2R,4aS,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163193268
(1R,2R,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163013781
[(1S,2S,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-methylazanide
CID 163138727
7a-methyl-4-methylidene-3-(2-methylpropyl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 71365257
[(1S)-1-[(1S,3aS,7aS)-3a-methyl-7-methylidene-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-2-oxopropyl] acetate
CID 10563588
(4aR,4bS,5R,8S,8aS,10aR)-8,10a-dimethyl-4-methylidene-5-propan-2-yl-2,3,4a,4b,5,6,7,8,9,10-decahydro-1H-phenanthren-8a-ol
CID 132520355
(3S,4aR,8aS)-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 162873957
(3aR,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-2-one
CID 163188348
(3aS,5aS,9aR,9bR)-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 25136690
(4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-(4-hydroxyphenyl)prop-2-enoate
CID 72762271
7-methyl-9-methylidene-4-propan-2-yl-2-oxatricyclo[5.4.0.03,8]undecane
CID 101417514
4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 101417780

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The IUPAC name of (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene (CID 22832192) is (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene.
What is the SMILES notation for (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The canonical SMILES for (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene is C=C1CCC[C@]2(C)CCC([C@H](N=C=S)C(C)C)[C@H]12.
What is the InChIKey of (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
The InChIKey is VLHPSDISSNMOQB-JAAVRUMLSA-N. The full InChI is InChI=1S/C16H25NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h11,13-15H,3,5-9H2,1-2,4H3/t13?,14-,15+,16+/m0/s1.
What are the key properties of (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene?
(3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene has a molecular weight of 263.45 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene is sourced from PubChem (CID 22832192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).