1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene

C18H34S — CID 12627278

IUPAC1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
SMILESCCCCSC1=C(CCCC)C(C(C)C)CCC1C
InChIInChI=1S/C18H34S/c1-6-8-10-17-16(14(3)4)12-11-15(5)18(17)19-13-9-7-2/h14-16H,6-13H2,1-5H3
InChIKeyIDCLTBVCZFAASE-UHFFFAOYSA-N
MW282.54 g/mol
LogP6.67
Rot. Bonds8

About 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene

1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene (PubChem CID 12627278) has the molecular formula C18H34S and a molecular weight of 282.54 g/mol. Its IUPAC name is 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene.

Molecular Properties

Compound Name1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
PubChem CID12627278
Molecular FormulaC18H34S
Molecular Weight282.54 g/mol
Exact Mass282.24
IUPAC Name1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
SMILESCCCCSC1=C(CCCC)C(C(C)C)CCC1C
InChIInChI=1S/C18H34S/c1-6-8-10-17-16(14(3)4)12-11-15(5)18(17)19-13-9-7-2/h14-16H,6-13H2,1-5H3
InChIKeyIDCLTBVCZFAASE-UHFFFAOYSA-N
XLogP6.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.54
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,10S,11R)-3,7,13-trimethyl-10-propan-2-yl-15-thiabicyclo[9.3.1]pentadeca-1(14),2,6,12-tetraene
CID 71727208
5-Isopropenyl-2-methyl-3-octylthiocyclohex-1-ene
CID 129819327
2,5-Dimethylspiro[3-thiabicyclo[4.2.0]oct-1(6)-ene-4,1'-cyclopropane]
CID 134988671
1-Ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
CID 54270450
(E)-1-ethylsulfanyl-3,7,11,15-tetramethylhexadec-2-ene
CID 59671986
2,3,4,5,6-pentamethyl-3,4-dihydro-2H-thiopyran
CID 59945016
7-Dodecylsulfanylbicyclo[4.1.0]hept-1(7)-ene
CID 70519320
3,4-dimethyl-5-(2-methyloctyl)-2-[(Z)-prop-1-enyl]-2,3-dihydrothiophene
CID 70994697
3-Methyl-2-(4-methylhexyl)-5-[(2-methyl-5-propan-2-ylcyclohex-3-en-1-yl)methylsulfanyl]cyclohexa-1,3-diene
CID 71052556
1-[(3R)-3-cyclopropyl-2-methylbutyl]-3,6-dimethyl-4-[[5-methyl-4-(4-methylhexyl)cyclohex-3-en-1-yl]sulfanylmethyl]cyclohexene
CID 71052562
2,10-Dipropyl-12-thiabicyclo[9.4.0]pentadec-1(11)-ene
CID 71088999
4-dodecyl-5-methyl-3,6-dihydro-2H-thiopyran
CID 71089035

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene?
The IUPAC name of 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene (CID 12627278) is 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene.
What is the SMILES notation for 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene?
The canonical SMILES for 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene is CCCCSC1=C(CCCC)C(C(C)C)CCC1C.
What is the InChIKey of 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene?
The InChIKey is IDCLTBVCZFAASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34S/c1-6-8-10-17-16(14(3)4)12-11-15(5)18(17)19-13-9-7-2/h14-16H,6-13H2,1-5H3.
What are the key properties of 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene?
1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene has a molecular weight of 282.54 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-butylsulfanyl-3-methyl-6-propan-2-ylcyclohexene is sourced from PubChem (CID 12627278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).