1-butylsulfanyl-3-cyclohexylpropan-2-ol

C13H26OS — CID 22014258

IUPAC1-butylsulfanyl-3-cyclohexylpropan-2-ol
SMILESCCCCSCC(O)CC1CCCCC1
InChIInChI=1S/C13H26OS/c1-2-3-9-15-11-13(14)10-12-7-5-4-6-8-12/h12-14H,2-11H2,1H3
InChIKeyJAXITBUTAXJANU-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.85
Rot. Bonds7

About 1-butylsulfanyl-3-cyclohexylpropan-2-ol

1-butylsulfanyl-3-cyclohexylpropan-2-ol (PubChem CID 22014258) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-butylsulfanyl-3-cyclohexylpropan-2-ol.

Molecular Properties

Compound Name1-butylsulfanyl-3-cyclohexylpropan-2-ol
PubChem CID22014258
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name1-butylsulfanyl-3-cyclohexylpropan-2-ol
SMILESCCCCSCC(O)CC1CCCCC1
InChIInChI=1S/C13H26OS/c1-2-3-9-15-11-13(14)10-12-7-5-4-6-8-12/h12-14H,2-11H2,1H3
InChIKeyJAXITBUTAXJANU-UHFFFAOYSA-N
XLogP3.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-3-cyclohexylpropan-2-ol?
The IUPAC name of 1-butylsulfanyl-3-cyclohexylpropan-2-ol (CID 22014258) is 1-butylsulfanyl-3-cyclohexylpropan-2-ol.
What is the SMILES notation for 1-butylsulfanyl-3-cyclohexylpropan-2-ol?
The canonical SMILES for 1-butylsulfanyl-3-cyclohexylpropan-2-ol is CCCCSCC(O)CC1CCCCC1.
What is the InChIKey of 1-butylsulfanyl-3-cyclohexylpropan-2-ol?
The InChIKey is JAXITBUTAXJANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-2-3-9-15-11-13(14)10-12-7-5-4-6-8-12/h12-14H,2-11H2,1H3.
What are the key properties of 1-butylsulfanyl-3-cyclohexylpropan-2-ol?
1-butylsulfanyl-3-cyclohexylpropan-2-ol has a molecular weight of 230.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-3-cyclohexylpropan-2-ol is sourced from PubChem (CID 22014258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).