butyl 3-hydroxysulfanylpropanoate

C7H14O3S — CID 170200177

IUPACbutyl 3-hydroxysulfanylpropanoate
SMILESCCCCOC(=O)CCSO
InChIInChI=1S/C7H14O3S/c1-2-3-5-10-7(8)4-6-11-9/h9H,2-6H2,1H3
InChIKeyYOUXAFSREQSRNK-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.93
Rot. Bonds6

About butyl 3-hydroxysulfanylpropanoate

butyl 3-hydroxysulfanylpropanoate (PubChem CID 170200177) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is butyl 3-hydroxysulfanylpropanoate.

Molecular Properties

Compound Namebutyl 3-hydroxysulfanylpropanoate
PubChem CID170200177
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Namebutyl 3-hydroxysulfanylpropanoate
SMILESCCCCOC(=O)CCSO
InChIInChI=1S/C7H14O3S/c1-2-3-5-10-7(8)4-6-11-9/h9H,2-6H2,1H3
InChIKeyYOUXAFSREQSRNK-UHFFFAOYSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-decylsulfanylpropanoate
CID 170856947
dibutyl heptadecanedioate
CID 87117348
octadecyl 3-methylsulfanylpropanoate
CID 22981932
CID 173301944
CID 173301944
octyl 3-methylsulfanylpropanoate
CID 22981933
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
butyl 3-[[4,6-bis[(3-butoxy-3-oxopropyl)sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 110189218

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxysulfanylpropanoate?
The IUPAC name of butyl 3-hydroxysulfanylpropanoate (CID 170200177) is butyl 3-hydroxysulfanylpropanoate.
What is the SMILES notation for butyl 3-hydroxysulfanylpropanoate?
The canonical SMILES for butyl 3-hydroxysulfanylpropanoate is CCCCOC(=O)CCSO.
What is the InChIKey of butyl 3-hydroxysulfanylpropanoate?
The InChIKey is YOUXAFSREQSRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-3-5-10-7(8)4-6-11-9/h9H,2-6H2,1H3.
What are the key properties of butyl 3-hydroxysulfanylpropanoate?
butyl 3-hydroxysulfanylpropanoate has a molecular weight of 178.25 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxysulfanylpropanoate is sourced from PubChem (CID 170200177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).