(4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene

C16H25NS — CID 163112063

IUPAC(4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene
SMILESCC(C)C1=C[C@H]2[C@@](C)(CCC[C@@]2(C)N=C=S)CC1
InChIInChI=1S/C16H25NS/c1-12(2)13-6-9-15(3)7-5-8-16(4,17-11-18)14(15)10-13/h10,12,14H,5-9H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyOVOFDNNPFCGEGO-HRCADAONSA-N
MW263.45 g/mol
LogP5.03
Rot. Bonds2

About (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene

(4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene (PubChem CID 163112063) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene.

Molecular Properties

Compound Name(4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene
PubChem CID163112063
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene
SMILESCC(C)C1=C[C@H]2[C@@](C)(CCC[C@@]2(C)N=C=S)CC1
InChIInChI=1S/C16H25NS/c1-12(2)13-6-9-15(3)7-5-8-16(4,17-11-18)14(15)10-13/h10,12,14H,5-9H2,1-4H3/t14-,15-,16+/m0/s1
InChIKeyOVOFDNNPFCGEGO-HRCADAONSA-N
XLogP5.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.03
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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Launch Full Analysis

Related Compounds

(8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene
CID 91746469
(1S,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 100637115
(2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 25179335
4,4-dimethyl-1-propan-2-ylcyclohexene;ethane
CID 169162938
8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 56661048
(3aR,7aR)-3-[(1R)-1-isothiocyanato-2-methylpropyl]-7a-methyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 22832192
(1S,4aR,8aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 70165116
4-methoxy-4-methyl-1-propan-2-ylcyclohexene
CID 14113117
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 177497802
(1S,2S,5S,6S,8S,9R,11S)-5-isothiocyanato-5,9-dimethyl-2-propan-2-yl-10-oxatricyclo[6.2.1.01,6]undecane-9,11-diol
CID 163028802
1-propan-2-yl-3-(trifluoromethyl)cycloheptene
CID 163955394
3-methyl-3-propan-2-ylcyclopentene;1-propan-2-ylcyclopentene
CID 159109168

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene?
The IUPAC name of (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene (CID 163112063) is (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene.
What is the SMILES notation for (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene?
The canonical SMILES for (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene is CC(C)C1=C[C@H]2[C@@](C)(CCC[C@@]2(C)N=C=S)CC1.
What is the InChIKey of (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene?
The InChIKey is OVOFDNNPFCGEGO-HRCADAONSA-N. The full InChI is InChI=1S/C16H25NS/c1-12(2)13-6-9-15(3)7-5-8-16(4,17-11-18)14(15)10-13/h10,12,14H,5-9H2,1-4H3/t14-,15-,16+/m0/s1.
What are the key properties of (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene?
(4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene has a molecular weight of 263.45 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aS)-4-isothiocyanato-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalene is sourced from PubChem (CID 163112063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).