1-(2-methylbutylsulfanyl)-3-propylcyclohexane

C14H28S — CID 137410495

IUPAC1-(2-methylbutylsulfanyl)-3-propylcyclohexane
SMILESCCCC1CCCC(SCC(C)CC)C1
InChIInChI=1S/C14H28S/c1-4-7-13-8-6-9-14(10-13)15-11-12(3)5-2/h12-14H,4-11H2,1-3H3
InChIKeyFDVFTGFYTCHBBU-UHFFFAOYSA-N
MW228.44 g/mol
LogP5.12
Rot. Bonds6

About 1-(2-methylbutylsulfanyl)-3-propylcyclohexane

1-(2-methylbutylsulfanyl)-3-propylcyclohexane (PubChem CID 137410495) has the molecular formula C14H28S and a molecular weight of 228.44 g/mol. Its IUPAC name is 1-(2-methylbutylsulfanyl)-3-propylcyclohexane.

Molecular Properties

Compound Name1-(2-methylbutylsulfanyl)-3-propylcyclohexane
PubChem CID137410495
Molecular FormulaC14H28S
Molecular Weight228.44 g/mol
Exact Mass228.19
IUPAC Name1-(2-methylbutylsulfanyl)-3-propylcyclohexane
SMILESCCCC1CCCC(SCC(C)CC)C1
InChIInChI=1S/C14H28S/c1-4-7-13-8-6-9-14(10-13)15-11-12(3)5-2/h12-14H,4-11H2,1-3H3
InChIKeyFDVFTGFYTCHBBU-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.44
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-methylbutylsulfanyl)pyrrolidine
CID 107754752
3-(3-aminocyclohexyl)sulfanyl-2-methylpropan-1-ol
CID 66104136
3-(2-methylbutylsulfanyl)cyclohexan-1-one
CID 107752714
1-ethyl-3-propylcyclohexane
CID 22129036
2-methyl-3-[3-(propylamino)cyclohexyl]sulfanylpropan-1-ol
CID 66104134
cis-(1R,3S)-1-methyl-3-propylcyclohexane
CID 154071124
1-cyclohexylsulfanyl-4-methyl-N-propylhexan-2-amine
CID 65144446
3-propylbicyclo[5.1.0]octane
CID 123651402
1-chloro-3-propylcyclohexane
CID 64516368
3-(2-amino-5-propylcyclohexyl)sulfanyl-2-methylpropan-1-ol
CID 66103925
2-(2-methylbutyl)-4-propylcyclohexan-1-ol
CID 63459236
N-ethyl-1-(3-methylcyclohexyl)sulfanylpentan-2-amine
CID 64632799

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutylsulfanyl)-3-propylcyclohexane?
The IUPAC name of 1-(2-methylbutylsulfanyl)-3-propylcyclohexane (CID 137410495) is 1-(2-methylbutylsulfanyl)-3-propylcyclohexane.
What is the SMILES notation for 1-(2-methylbutylsulfanyl)-3-propylcyclohexane?
The canonical SMILES for 1-(2-methylbutylsulfanyl)-3-propylcyclohexane is CCCC1CCCC(SCC(C)CC)C1.
What is the InChIKey of 1-(2-methylbutylsulfanyl)-3-propylcyclohexane?
The InChIKey is FDVFTGFYTCHBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S/c1-4-7-13-8-6-9-14(10-13)15-11-12(3)5-2/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-(2-methylbutylsulfanyl)-3-propylcyclohexane?
1-(2-methylbutylsulfanyl)-3-propylcyclohexane has a molecular weight of 228.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutylsulfanyl)-3-propylcyclohexane is sourced from PubChem (CID 137410495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).