4-sulfanylcarbonyloxybutoxymethanethioic S-acid

C6H10O4S2 — CID 19033549

IUPAC4-sulfanylcarbonyloxybutoxymethanethioic S-acid
SMILESO=C(S)OCCCCOC(=O)S
InChIInChI=1S/C6H10O4S2/c7-5(11)9-3-1-2-4-10-6(8)12/h1-4H2,(H,7,11)(H,8,12)
InChIKeyJBQOJCDYRMTROZ-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.90
Rot. Bonds5

About 4-sulfanylcarbonyloxybutoxymethanethioic S-acid

4-sulfanylcarbonyloxybutoxymethanethioic S-acid (PubChem CID 19033549) has the molecular formula C6H10O4S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-sulfanylcarbonyloxybutoxymethanethioic S-acid.

Molecular Properties

Compound Name4-sulfanylcarbonyloxybutoxymethanethioic S-acid
PubChem CID19033549
Molecular FormulaC6H10O4S2
Molecular Weight210.28 g/mol
Exact Mass210.00
IUPAC Name4-sulfanylcarbonyloxybutoxymethanethioic S-acid
SMILESO=C(S)OCCCCOC(=O)S
InChIInChI=1S/C6H10O4S2/c7-5(11)9-3-1-2-4-10-6(8)12/h1-4H2,(H,7,11)(H,8,12)
InChIKeyJBQOJCDYRMTROZ-UHFFFAOYSA-N
XLogP1.90
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-pentoxyethoxy)ethoxymethanethioic S-acid
CID 87914127
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
2-(2-ethoxyethoxy)ethoxymethanethioic S-acid
CID 87914074
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
9-carbamoyloxynonyl carbamate
CID 87883969
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
11-acetyloxyundecyl acetate
CID 87784419
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927
dilithium;4-carboxylatooxybutyl carbonate
CID 101151816
5-(4-sulfanylbutanoyloxy)pentyl 4-sulfanylbutanoate
CID 21406831
8-sulfanyloctyl acetate
CID 19068319
11-sulfanylundecyl acetate
CID 101045220

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylcarbonyloxybutoxymethanethioic S-acid?
The IUPAC name of 4-sulfanylcarbonyloxybutoxymethanethioic S-acid (CID 19033549) is 4-sulfanylcarbonyloxybutoxymethanethioic S-acid.
What is the SMILES notation for 4-sulfanylcarbonyloxybutoxymethanethioic S-acid?
The canonical SMILES for 4-sulfanylcarbonyloxybutoxymethanethioic S-acid is O=C(S)OCCCCOC(=O)S.
What is the InChIKey of 4-sulfanylcarbonyloxybutoxymethanethioic S-acid?
The InChIKey is JBQOJCDYRMTROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S2/c7-5(11)9-3-1-2-4-10-6(8)12/h1-4H2,(H,7,11)(H,8,12).
What are the key properties of 4-sulfanylcarbonyloxybutoxymethanethioic S-acid?
4-sulfanylcarbonyloxybutoxymethanethioic S-acid has a molecular weight of 210.28 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylcarbonyloxybutoxymethanethioic S-acid is sourced from PubChem (CID 19033549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).