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

C16H25NS — CID 23425791

IUPAC(4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene
SMILESCC(C)=CCC[C@](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-HOTGVXAUSA-N
MW263.45 g/mol
LogP5.34
Rot. Bonds5

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

(4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene (PubChem CID 23425791) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene.

Molecular Properties

Compound Name(4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene
PubChem CID23425791
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene
SMILESCC(C)=CCC[C@](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-HOTGVXAUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene?
The IUPAC name of (4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene (CID 23425791) is (4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene.
What is the SMILES notation for (4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene?
The canonical SMILES for (4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene is CC(C)=CCC[C@](C)(N=C=S)[C@H]1CC=C(C)CC1.
What is the InChIKey of (4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene?
The InChIKey is UDBGTQYSPVXTKN-HOTGVXAUSA-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-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene?
(4R)-4-[(2S)-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-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene is sourced from PubChem (CID 23425791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).