[4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol

C16H27NO3S — CID 139756617

IUPAC[4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol
SMILESCOCCCCOCCCCSc1ccnc(CO)c1C
InChIInChI=1S/C16H27NO3S/c1-14-15(13-18)17-8-7-16(14)21-12-6-5-11-20-10-4-3-9-19-2/h7-8,18H,3-6,9-13H2,1-2H3
InChIKeyVENSFXBZBPYQRN-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.20
Rot. Bonds12

About [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol

[4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol (PubChem CID 139756617) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol
PubChem CID139756617
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name[4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol
SMILESCOCCCCOCCCCSc1ccnc(CO)c1C
InChIInChI=1S/C16H27NO3S/c1-14-15(13-18)17-8-7-16(14)21-12-6-5-11-20-10-4-3-9-19-2/h7-8,18H,3-6,9-13H2,1-2H3
InChIKeyVENSFXBZBPYQRN-UHFFFAOYSA-N
XLogP3.20
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol?
The IUPAC name of [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol (CID 139756617) is [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol.
What is the SMILES notation for [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol?
The canonical SMILES for [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol is COCCCCOCCCCSc1ccnc(CO)c1C.
What is the InChIKey of [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol?
The InChIKey is VENSFXBZBPYQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-14-15(13-18)17-8-7-16(14)21-12-6-5-11-20-10-4-3-9-19-2/h7-8,18H,3-6,9-13H2,1-2H3.
What are the key properties of [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol?
[4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol has a molecular weight of 313.46 g/mol, XLogP of 3.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol is sourced from PubChem (CID 139756617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).