sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate

C18H26NNaO3S2 — CID 25063066

IUPACsodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
SMILESNC(=O)CCSC(CCCCC(=O)[O-])CCSCc1ccccc1.[Na+]
InChIInChI=1S/C18H27NO3S2.Na/c19-17(20)11-13-24-16(8-4-5-9-18(21)22)10-12-23-14-15-6-2-1-3-7-15;/h1-3,6-7,16H,4-5,8-14H2,(H2,19,20)(H,21,22);/q;+1/p-1
InChIKeyVGIRXOITQCEIDN-UHFFFAOYSA-M
MW391.53 g/mol
LogP-0.40
Rot. Bonds14

About sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate

sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate (PubChem CID 25063066) has the molecular formula C18H26NNaO3S2 and a molecular weight of 391.53 g/mol. Its IUPAC name is sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate.

Molecular Properties

Compound Namesodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
PubChem CID25063066
Molecular FormulaC18H26NNaO3S2
Molecular Weight391.53 g/mol
Exact Mass391.13
IUPAC Namesodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
SMILESNC(=O)CCSC(CCCCC(=O)[O-])CCSCc1ccccc1.[Na+]
InChIInChI=1S/C18H27NO3S2.Na/c19-17(20)11-13-24-16(8-4-5-9-18(21)22)10-12-23-14-15-6-2-1-3-7-15;/h1-3,6-7,16H,4-5,8-14H2,(H2,19,20)(H,21,22);/q;+1/p-1
InChIKeyVGIRXOITQCEIDN-UHFFFAOYSA-M
XLogP-0.40
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,8-bis(benzylsulfanyl)octanamide
CID 56947517
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
CID 155578841
CID 155578841
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonyl iodide
CID 118615049
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
CID 118615180
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
CID 155032599

Frequently Asked Questions

What is the IUPAC name of sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate?
The IUPAC name of sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate (CID 25063066) is sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate.
What is the SMILES notation for sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate?
The canonical SMILES for sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate is NC(=O)CCSC(CCCCC(=O)[O-])CCSCc1ccccc1.[Na+].
What is the InChIKey of sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate?
The InChIKey is VGIRXOITQCEIDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27NO3S2.Na/c19-17(20)11-13-24-16(8-4-5-9-18(21)22)10-12-23-14-15-6-2-1-3-7-15;/h1-3,6-7,16H,4-5,8-14H2,(H2,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate?
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate has a molecular weight of 391.53 g/mol, XLogP of -0.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate is sourced from PubChem (CID 25063066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).