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

C16H25NS — CID 163090601

IUPAC(1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
SMILESCC(C)[C@H]1CC[C@@H](C)C2=CC[C@](C)(N=C=S)C[C@H]21
InChIInChI=1S/C16H25NS/c1-11(2)13-6-5-12(3)14-7-8-16(4,17-10-18)9-15(13)14/h7,11-13,15H,5-6,8-9H2,1-4H3/t12-,13-,15+,16+/m1/s1
InChIKeyKDOKXEAZIZAWIZ-VDERGJSUSA-N
MW263.45 g/mol
LogP4.89
Rot. Bonds2

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

(1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene (PubChem CID 163090601) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
PubChem CID163090601
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
SMILESCC(C)[C@H]1CC[C@@H](C)C2=CC[C@](C)(N=C=S)C[C@H]21
InChIInChI=1S/C16H25NS/c1-11(2)13-6-5-12(3)14-7-8-16(4,17-10-18)9-15(13)14/h7,11-13,15H,5-6,8-9H2,1-4H3/t12-,13-,15+,16+/m1/s1
InChIKeyKDOKXEAZIZAWIZ-VDERGJSUSA-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 (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene?
The IUPAC name of (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene (CID 163090601) is (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene.
What is the SMILES notation for (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene?
The canonical SMILES for (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene is CC(C)[C@H]1CC[C@@H](C)C2=CC[C@](C)(N=C=S)C[C@H]21.
What is the InChIKey of (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene?
The InChIKey is KDOKXEAZIZAWIZ-VDERGJSUSA-N. The full InChI is InChI=1S/C16H25NS/c1-11(2)13-6-5-12(3)14-7-8-16(4,17-10-18)9-15(13)14/h7,11-13,15H,5-6,8-9H2,1-4H3/t12-,13-,15+,16+/m1/s1.
What are the key properties of (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene?
(1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene 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 (1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene is sourced from PubChem (CID 163090601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).