1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane

C16H25NS — CID 73184989

IUPAC1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane
SMILESCC(=CC=CC(C)C)C1CCC(C)(N=C=S)CC1
InChIInChI=1S/C16H25NS/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3
InChIKeyODKXKBHVDFQUQQ-UHFFFAOYSA-N
MW263.45 g/mol
LogP5.20
Rot. Bonds4

About 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane

1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane (PubChem CID 73184989) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane.

Molecular Properties

Compound Name1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane
PubChem CID73184989
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane
SMILESCC(=CC=CC(C)C)C1CCC(C)(N=C=S)CC1
InChIInChI=1S/C16H25NS/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3
InChIKeyODKXKBHVDFQUQQ-UHFFFAOYSA-N
XLogP5.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

axinythiocyanate A
CID 44588454
3-Isocyanotheonellin
CID 11368241
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,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
N-[1-methyl-4-(7-methylocta-2,4-dien-2-yl)cyclohexyl]methanimine
CID 162966383
1-Isopropyl-4-isothiocyanato-4-methylcyclohex-1-ene
CID 155666226
1-isocyano-1-methyl-4-[(2E,4E)-6-methylhepta-2,4-dien-2-yl]cyclohexane
CID 10911409
3-Isocyanobisabolane-8,10-diene [C16H25N]
CID 101602476
2-Ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 154488987

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane?
The IUPAC name of 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane (CID 73184989) is 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane.
What is the SMILES notation for 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane?
The canonical SMILES for 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane is CC(=CC=CC(C)C)C1CCC(C)(N=C=S)CC1.
What is the InChIKey of 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane?
The InChIKey is ODKXKBHVDFQUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,13,15H,8-11H2,1-4H3.
What are the key properties of 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane?
1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane has a molecular weight of 263.45 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane is sourced from PubChem (CID 73184989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).