dibutyl 2,3-bis(sulfanyl)butanedioate

C12H22O4S2 — CID 14208434

IUPACdibutyl 2,3-bis(sulfanyl)butanedioate
SMILESCCCCOC(=O)C(S)C(S)C(=O)OCCCC
InChIInChI=1S/C12H22O4S2/c1-3-5-7-15-11(13)9(17)10(18)12(14)16-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3
InChIKeyNSSPDBMKIGEYQK-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.27
Rot. Bonds9

About dibutyl 2,3-bis(sulfanyl)butanedioate

dibutyl 2,3-bis(sulfanyl)butanedioate (PubChem CID 14208434) has the molecular formula C12H22O4S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is dibutyl 2,3-bis(sulfanyl)butanedioate.

Molecular Properties

Compound Namedibutyl 2,3-bis(sulfanyl)butanedioate
PubChem CID14208434
Molecular FormulaC12H22O4S2
Molecular Weight294.44 g/mol
Exact Mass294.10
IUPAC Namedibutyl 2,3-bis(sulfanyl)butanedioate
SMILESCCCCOC(=O)C(S)C(S)C(=O)OCCCC
InChIInChI=1S/C12H22O4S2/c1-3-5-7-15-11(13)9(17)10(18)12(14)16-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3
InChIKeyNSSPDBMKIGEYQK-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Malathion
CID 4004
Diisopentyl thiomalate
CID 106530
Diisopropyl thiomalate
CID 116011
Monoisoamyl-2,3-dimercaptosuccinate
CID 164448
1,4-Diethyl 2-sulfanylbutanedioate
CID 11458400
Dimethyl mercaptosuccinate
CID 95335
1,4-Diethyl 2-((diethoxyphosphinothioyl)thio)butanedioate
CID 225316
Diethyl dimercaptosuccinate
CID 152225
Diisopropyl 2,3-dimercaptosuccinate
CID 3081157
(R)-Malathion
CID 12358970
Butanedioic acid, 2-mercapto-, 1,4-dibutyl ester
CID 97984
Succinic acid, mercapto-, diethyl ester, propyl methylphosphonotrithioate
CID 86588

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-bis(sulfanyl)butanedioate?
The IUPAC name of dibutyl 2,3-bis(sulfanyl)butanedioate (CID 14208434) is dibutyl 2,3-bis(sulfanyl)butanedioate.
What is the SMILES notation for dibutyl 2,3-bis(sulfanyl)butanedioate?
The canonical SMILES for dibutyl 2,3-bis(sulfanyl)butanedioate is CCCCOC(=O)C(S)C(S)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,3-bis(sulfanyl)butanedioate?
The InChIKey is NSSPDBMKIGEYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S2/c1-3-5-7-15-11(13)9(17)10(18)12(14)16-8-6-4-2/h9-10,17-18H,3-8H2,1-2H3.
What are the key properties of dibutyl 2,3-bis(sulfanyl)butanedioate?
dibutyl 2,3-bis(sulfanyl)butanedioate has a molecular weight of 294.44 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-bis(sulfanyl)butanedioate is sourced from PubChem (CID 14208434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).