bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate

C17H31NO4S2 — CID 157361983

IUPACbis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate
SMILESO=C(CCC(CCC(=O)OCCS)CCN1CCCC1)OCCS
InChIInChI=1S/C17H31NO4S2/c19-16(21-11-13-23)5-3-15(4-6-17(20)22-12-14-24)7-10-18-8-1-2-9-18/h15,23-24H,1-14H2
InChIKeySMNDQKTUAAQUGJ-UHFFFAOYSA-N
MW377.57 g/mol
LogP2.59
Rot. Bonds13

About bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate

bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate (PubChem CID 157361983) has the molecular formula C17H31NO4S2 and a molecular weight of 377.57 g/mol. Its IUPAC name is bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate.

Molecular Properties

Compound Namebis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate
PubChem CID157361983
Molecular FormulaC17H31NO4S2
Molecular Weight377.57 g/mol
Exact Mass377.17
IUPAC Namebis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate
SMILESO=C(CCC(CCC(=O)OCCS)CCN1CCCC1)OCCS
InChIInChI=1S/C17H31NO4S2/c19-16(21-11-13-23)5-3-15(4-6-17(20)22-12-14-24)7-10-18-8-1-2-9-18/h15,23-24H,1-14H2
InChIKeySMNDQKTUAAQUGJ-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate?
The IUPAC name of bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate (CID 157361983) is bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate.
What is the SMILES notation for bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate?
The canonical SMILES for bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate is O=C(CCC(CCC(=O)OCCS)CCN1CCCC1)OCCS.
What is the InChIKey of bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate?
The InChIKey is SMNDQKTUAAQUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4S2/c19-16(21-11-13-23)5-3-15(4-6-17(20)22-12-14-24)7-10-18-8-1-2-9-18/h15,23-24H,1-14H2.
What are the key properties of bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate?
bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate has a molecular weight of 377.57 g/mol, XLogP of 2.59, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-sulfanylethyl) 4-(2-pyrrolidin-1-ylethyl)heptanedioate is sourced from PubChem (CID 157361983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).