(1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

C21H33NS — CID 10568519

IUPAC(1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@](C)(N=C=S)[C@H]2CCC(C)=C[C@H]12
InChIInChI=1S/C21H33NS/c1-15(2)7-6-8-17(4)18-11-12-21(5,22-14-23)20-10-9-16(3)13-19(18)20/h7,13,17-20H,6,8-12H2,1-5H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyVCGAHYOORHXESQ-XKRYSZRTSA-N
MW331.57 g/mol
LogP6.61
Rot. Bonds5

About (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene

(1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (PubChem CID 10568519) has the molecular formula C21H33NS and a molecular weight of 331.57 g/mol. Its IUPAC name is (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
PubChem CID10568519
Molecular FormulaC21H33NS
Molecular Weight331.57 g/mol
Exact Mass331.23
IUPAC Name(1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILESCC(C)=CCC[C@@H](C)[C@H]1CC[C@](C)(N=C=S)[C@H]2CCC(C)=C[C@H]12
InChIInChI=1S/C21H33NS/c1-15(2)7-6-8-17(4)18-11-12-21(5,22-14-23)20-10-9-16(3)13-19(18)20/h7,13,17-20H,6,8-12H2,1-5H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyVCGAHYOORHXESQ-XKRYSZRTSA-N
XLogP6.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 56.61
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,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The IUPAC name of (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (CID 10568519) is (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.
What is the SMILES notation for (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The canonical SMILES for (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is CC(C)=CCC[C@@H](C)[C@H]1CC[C@](C)(N=C=S)[C@H]2CCC(C)=C[C@H]12.
What is the InChIKey of (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The InChIKey is VCGAHYOORHXESQ-XKRYSZRTSA-N. The full InChI is InChI=1S/C21H33NS/c1-15(2)7-6-8-17(4)18-11-12-21(5,22-14-23)20-10-9-16(3)13-19(18)20/h7,13,17-20H,6,8-12H2,1-5H3/t17-,18-,19-,20+,21+/m1/s1.
What are the key properties of (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
(1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene has a molecular weight of 331.57 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,8aS)-4-isothiocyanato-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is sourced from PubChem (CID 10568519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).