1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)

C10H19O4PS3 — CID 54105895

IUPAC1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)
SMILESCCSC(=O)CC(C(=O)SCC)P(=S)(OC)OC
InChIInChI=1S/C10H19O4PS3/c1-5-17-9(11)7-8(10(12)18-6-2)15(16,13-3)14-4/h8H,5-7H2,1-4H3
InChIKeyNDSUDYVDPAAYTF-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.91
Rot. Bonds8

About 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)

1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate) (PubChem CID 54105895) has the molecular formula C10H19O4PS3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate).

Molecular Properties

Compound Name1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)
PubChem CID54105895
Molecular FormulaC10H19O4PS3
Molecular Weight330.43 g/mol
Exact Mass330.02
IUPAC Name1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)
SMILESCCSC(=O)CC(C(=O)SCC)P(=S)(OC)OC
InChIInChI=1S/C10H19O4PS3/c1-5-17-9(11)7-8(10(12)18-6-2)15(16,13-3)14-4/h8H,5-7H2,1-4H3
InChIKeyNDSUDYVDPAAYTF-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl 3-sulfanylbutanethioate
CID 87476653
S-ethyl 2-methoxyethanethioate
CID 15145870
S-ethyl (E,3R)-3-hydroxyhex-4-enethioate
CID 101168874
S-ethyl dimethoxyphosphorylmethanethioate
CID 14937900
S-ethyl 2-hydroxyethanethioate
CID 57098490
S-ethyl (3R)-8-hydroxy-3-methyloct-6-ynethioate
CID 121221682
S-ethyl 2-methylpentanethioate
CID 13181359
methyl 2-ethylsulfanylprop-2-enoate
CID 14912192
S-ethyl 3-ethoxyundeca-4,6-diynethioate
CID 11482516
S-ethyl 3-oxobutanethioate
CID 538325
3-dimethoxyphosphinothioyl-2,2-diethyl-4-oxo-4-sulfanylbutanoic acid
CID 121267610
triethyl-(2-ethylsulfanyl-2-oxoethyl)azanium
CID 90697041

Frequently Asked Questions

What is the IUPAC name of 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)?
The IUPAC name of 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate) (CID 54105895) is 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate).
What is the SMILES notation for 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)?
The canonical SMILES for 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate) is CCSC(=O)CC(C(=O)SCC)P(=S)(OC)OC.
What is the InChIKey of 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)?
The InChIKey is NDSUDYVDPAAYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O4PS3/c1-5-17-9(11)7-8(10(12)18-6-2)15(16,13-3)14-4/h8H,5-7H2,1-4H3.
What are the key properties of 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate)?
1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate) has a molecular weight of 330.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,4-S-diethyl 2-dimethoxyphosphinothioylbutanebis(thioate) is sourced from PubChem (CID 54105895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).