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

C20H31NS — CID 44584208

IUPAC(1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-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@H]12
InChIInChI=1S/C20H31NS/c1-15(2)8-7-9-16(3)17-12-13-20(4,21-14-22)19-11-6-5-10-18(17)19/h5,8,10,16-19H,6-7,9,11-13H2,1-4H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyKZXDVJJOMQYNRC-UEDWAMCQSA-N
MW317.54 g/mol
LogP6.22
Rot. Bonds5

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

(1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (PubChem CID 44584208) has the molecular formula C20H31NS and a molecular weight of 317.54 g/mol. Its IUPAC name is (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
PubChem CID44584208
Molecular FormulaC20H31NS
Molecular Weight317.54 g/mol
Exact Mass317.22
IUPAC Name(1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-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@H]12
InChIInChI=1S/C20H31NS/c1-15(2)8-7-9-16(3)17-12-13-20(4,21-14-22)19-11-6-5-10-18(17)19/h5,8,10,16-19H,6-7,9,11-13H2,1-4H3/t16-,17-,18-,19+,20+/m1/s1
InChIKeyKZXDVJJOMQYNRC-UEDWAMCQSA-N
XLogP6.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.54
LogP ≤ 56.22
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 (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The IUPAC name of (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene (CID 44584208) is (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-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,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The canonical SMILES for (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-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@H]12.
What is the InChIKey of (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
The InChIKey is KZXDVJJOMQYNRC-UEDWAMCQSA-N. The full InChI is InChI=1S/C20H31NS/c1-15(2)8-7-9-16(3)17-12-13-20(4,21-14-22)19-11-6-5-10-18(17)19/h5,8,10,16-19H,6-7,9,11-13H2,1-4H3/t16-,17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene?
(1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene has a molecular weight of 317.54 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene is sourced from PubChem (CID 44584208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).