(4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene

C16H25NS — CID 44588454

IUPAC(4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene
SMILESCC(C)=CCCC(C)(N=C=S)[C@H]1CC=C(C)CC1
InChIInChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,17-12-18)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3/t15-,16?/m0/s1
InChIKeyUDBGTQYSPVXTKN-VYRBHSGPSA-N
MW263.45 g/mol
LogP5.34
Rot. Bonds5

About (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene

(4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene (PubChem CID 44588454) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene.

Molecular Properties

Compound Name(4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene
PubChem CID44588454
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene
SMILESCC(C)=CCCC(C)(N=C=S)[C@H]1CC=C(C)CC1
InChIInChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,17-12-18)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3/t15-,16?/m0/s1
InChIKeyUDBGTQYSPVXTKN-VYRBHSGPSA-N
XLogP5.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.34
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 (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene
CID 90670640
11-Isothiocyano-7bH-eudesm-5-ene [C16H25NS]
CID 9992945
Theonellin isothiocyanate
CID 13579867
(4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 23425791
(3S,4aR,5S,8aR)-3-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,4,4a,5,6,8a-hexahydro-1H-naphthalene
CID 23426876
(8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene
CID 44567039
(1R,4R,4aR,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
CID 11010821
1-isothiocyanato [C16H25NS]
CID 21573669
N-[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]methanimine
CID 15173163
(3R,5R,10S)-3-isothiocyanato-3,10-dimethyl-7-propan-2-ylspiro[4.5]dec-6-ene
CID 16092089
(1S,3aR,4R,8aR)-4-isothiocyanato-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulene
CID 20847730
(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene?
The IUPAC name of (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene (CID 44588454) is (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene.
What is the SMILES notation for (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene?
The canonical SMILES for (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene is CC(C)=CCCC(C)(N=C=S)[C@H]1CC=C(C)CC1.
What is the InChIKey of (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene?
The InChIKey is UDBGTQYSPVXTKN-VYRBHSGPSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(2)6-5-11-16(4,17-12-18)15-9-7-14(3)8-10-15/h6-7,15H,5,8-11H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene?
(4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene has a molecular weight of 263.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-isothiocyanato-6-methylhept-5-en-2-yl)-1-methylcyclohexene is sourced from PubChem (CID 44588454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).