1-(3-butylcyclobutyl)-2-methylpropane-1-thione

C12H22S — CID 130464951

IUPAC1-(3-butylcyclobutyl)-2-methylpropane-1-thione
SMILESCCCCC1CC(C(=S)C(C)C)C1
InChIInChI=1S/C12H22S/c1-4-5-6-10-7-11(8-10)12(13)9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyIKUOZLNFVAIOCO-UHFFFAOYSA-N
MW198.38 g/mol
LogP4.23
Rot. Bonds5

About 1-(3-butylcyclobutyl)-2-methylpropane-1-thione

1-(3-butylcyclobutyl)-2-methylpropane-1-thione (PubChem CID 130464951) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is 1-(3-butylcyclobutyl)-2-methylpropane-1-thione.

Molecular Properties

Compound Name1-(3-butylcyclobutyl)-2-methylpropane-1-thione
PubChem CID130464951
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name1-(3-butylcyclobutyl)-2-methylpropane-1-thione
SMILESCCCCC1CC(C(=S)C(C)C)C1
InChIInChI=1S/C12H22S/c1-4-5-6-10-7-11(8-10)12(13)9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyIKUOZLNFVAIOCO-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-butylcyclobutyl)propan-1-one
CID 118975148
1-butyl-4-(3-methylbut-1-en-2-yl)cyclohexane
CID 156858767
1-butyl-3,5-dipropylcyclohexane
CID 145132341
3-octylcyclobutane-1-carboxylic acid
CID 19430953
5-butyl-1,2,3-trimethylcyclohexane
CID 91035844
1-(bromomethyl)-3-butylcyclobutane
CID 86245492
N-[(3-butylcyclobutyl)methyl]butan-1-amine
CID 97034533
3-butyl-6-methylbicyclo[3.1.1]heptane
CID 147909490
1-(3-butylcyclobutyl)-2-dimethoxyphosphorylethanone
CID 22768689
3-butyl-8-azabicyclo[3.2.1]octane
CID 68907966
propan-2-yl 4-butylcyclohexane-1-carboxylate
CID 60643355
3-hexylcyclohexane-1-carboxylic acid
CID 66817282

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylcyclobutyl)-2-methylpropane-1-thione?
The IUPAC name of 1-(3-butylcyclobutyl)-2-methylpropane-1-thione (CID 130464951) is 1-(3-butylcyclobutyl)-2-methylpropane-1-thione.
What is the SMILES notation for 1-(3-butylcyclobutyl)-2-methylpropane-1-thione?
The canonical SMILES for 1-(3-butylcyclobutyl)-2-methylpropane-1-thione is CCCCC1CC(C(=S)C(C)C)C1.
What is the InChIKey of 1-(3-butylcyclobutyl)-2-methylpropane-1-thione?
The InChIKey is IKUOZLNFVAIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-4-5-6-10-7-11(8-10)12(13)9(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-(3-butylcyclobutyl)-2-methylpropane-1-thione?
1-(3-butylcyclobutyl)-2-methylpropane-1-thione has a molecular weight of 198.38 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylcyclobutyl)-2-methylpropane-1-thione is sourced from PubChem (CID 130464951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).