5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene

C19H34S — CID 175510577

IUPAC5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene
SMILESCCCCCCCCSCC1(C)C=CC=CC1CCC
InChIInChI=1S/C19H34S/c1-4-6-7-8-9-12-16-20-17-19(3)15-11-10-14-18(19)13-5-2/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3
InChIKeyYAMLIVIBLUWQFC-UHFFFAOYSA-N
MW294.55 g/mol
LogP6.63
Rot. Bonds11

About 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene

5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene (PubChem CID 175510577) has the molecular formula C19H34S and a molecular weight of 294.55 g/mol. Its IUPAC name is 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene
PubChem CID175510577
Molecular FormulaC19H34S
Molecular Weight294.55 g/mol
Exact Mass294.24
IUPAC Name5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene
SMILESCCCCCCCCSCC1(C)C=CC=CC1CCC
InChIInChI=1S/C19H34S/c1-4-6-7-8-9-12-16-20-17-19(3)15-11-10-14-18(19)13-5-2/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3
InChIKeyYAMLIVIBLUWQFC-UHFFFAOYSA-N
XLogP6.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.55
LogP ≤ 56.63
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

(1-methyl-6-propylcyclohexa-2,4-dien-1-yl)methanol
CID 175761556
1-tetracosylsulfanyltetracosane
CID 14647813
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanyltetradecane
CID 87077491
1,6-dioctadecylcyclohexa-2,4-dien-1-amine
CID 174642981

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene (CID 175510577) is 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene is CCCCCCCCSCC1(C)C=CC=CC1CCC.
What is the InChIKey of 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene?
The InChIKey is YAMLIVIBLUWQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34S/c1-4-6-7-8-9-12-16-20-17-19(3)15-11-10-14-18(19)13-5-2/h10-11,14-15,18H,4-9,12-13,16-17H2,1-3H3.
What are the key properties of 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene?
5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene has a molecular weight of 294.55 g/mol, XLogP of 6.63, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene is sourced from PubChem (CID 175510577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).