4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol

C15H20OS — CID 54974433

IUPAC4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCCCSCc1cccc(C#CCCO)c1
InChIInChI=1S/C15H20OS/c1-2-3-11-17-13-15-9-6-8-14(12-15)7-4-5-10-16/h6,8-9,12,16H,2-3,5,10-11,13H2,1H3
InChIKeyDVXPJNDFAKTRHJ-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.45
Rot. Bonds6

About 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol

4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 54974433) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol
PubChem CID54974433
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol
SMILESCCCCSCc1cccc(C#CCCO)c1
InChIInChI=1S/C15H20OS/c1-2-3-11-17-13-15-9-6-8-14(12-15)7-4-5-10-16/h6,8-9,12,16H,2-3,5,10-11,13H2,1H3
InChIKeyDVXPJNDFAKTRHJ-UHFFFAOYSA-N
XLogP3.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-pent-1-ynylbenzene
CID 145057791
(3-pent-1-ynylphenyl)methanol
CID 11159609
4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754500
4-[3-(diethylaminomethyl)phenyl]but-3-yn-1-ol
CID 54969736
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
4-[3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 106495405
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974717
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[3-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969690
4-[3-[[ethyl(2-methylbutyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79482196

Frequently Asked Questions

What is the IUPAC name of 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol (CID 54974433) is 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol is CCCCSCc1cccc(C#CCCO)c1.
What is the InChIKey of 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is DVXPJNDFAKTRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-2-3-11-17-13-15-9-6-8-14(12-15)7-4-5-10-16/h6,8-9,12,16H,2-3,5,10-11,13H2,1H3.
What are the key properties of 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol?
4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 248.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butylsulfanylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 54974433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).