1-hydroxybutoxymethanethioic S-acid

C5H10O3S — CID 156637313

IUPAC1-hydroxybutoxymethanethioic S-acid
SMILESCCCC(O)OC(=O)S
InChIInChI=1S/C5H10O3S/c1-2-3-4(6)8-5(7)9/h4,6H,2-3H2,1H3,(H,7,9)
InChIKeyBMKMGGQZWWLSEQ-UHFFFAOYSA-N
MW150.20 g/mol
LogP1.17
Rot. Bonds3

About 1-hydroxybutoxymethanethioic S-acid

1-hydroxybutoxymethanethioic S-acid (PubChem CID 156637313) has the molecular formula C5H10O3S and a molecular weight of 150.20 g/mol. Its IUPAC name is 1-hydroxybutoxymethanethioic S-acid.

Molecular Properties

Compound Name1-hydroxybutoxymethanethioic S-acid
PubChem CID156637313
Molecular FormulaC5H10O3S
Molecular Weight150.20 g/mol
Exact Mass150.04
IUPAC Name1-hydroxybutoxymethanethioic S-acid
SMILESCCCC(O)OC(=O)S
InChIInChI=1S/C5H10O3S/c1-2-3-4(6)8-5(7)9/h4,6H,2-3H2,1H3,(H,7,9)
InChIKeyBMKMGGQZWWLSEQ-UHFFFAOYSA-N
XLogP1.17
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(1-hydroxybutyl) hexanedioate
CID 88811322
1-hydroxybutyl 2-(disulfanyl)-2-hydroxyacetate
CID 141238751
1-hydroxybutyl 3-oxobutanoate
CID 19891073
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
1-hydroxybutyl tetradecanoate
CID 141075613
1-prop-1-en-2-yloxybutan-1-ol
CID 141138090
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
heptan-2-yloxymethanethioic S-acid
CID 174407219
1-hydroxybutyl prop-2-enoate;prop-2-en-1-ol
CID 88525550
1-hydroxybutyl benzoate
CID 23042733
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
azane;2-hydroxypentanethioic S-acid
CID 173047921

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutoxymethanethioic S-acid?
The IUPAC name of 1-hydroxybutoxymethanethioic S-acid (CID 156637313) is 1-hydroxybutoxymethanethioic S-acid.
What is the SMILES notation for 1-hydroxybutoxymethanethioic S-acid?
The canonical SMILES for 1-hydroxybutoxymethanethioic S-acid is CCCC(O)OC(=O)S.
What is the InChIKey of 1-hydroxybutoxymethanethioic S-acid?
The InChIKey is BMKMGGQZWWLSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S/c1-2-3-4(6)8-5(7)9/h4,6H,2-3H2,1H3,(H,7,9).
What are the key properties of 1-hydroxybutoxymethanethioic S-acid?
1-hydroxybutoxymethanethioic S-acid has a molecular weight of 150.20 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutoxymethanethioic S-acid is sourced from PubChem (CID 156637313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).