S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate

C20H40N2O6S4 — CID 139241416

IUPACS-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate
SMILESO=C(NCCCCCCNC(=O)SCCOCCOCCS)SCCOCCOCCS
InChIInChI=1S/C20H40N2O6S4/c23-19(31-17-13-27-9-7-25-11-15-29)21-5-3-1-2-4-6-22-20(24)32-18-14-28-10-8-26-12-16-30/h29-30H,1-18H2,(H,21,23)(H,22,24)
InChIKeyGXRPRHGUWSEAKI-UHFFFAOYSA-N
MW532.82 g/mol
LogP3.36
Rot. Bonds23

About S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate

S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate (PubChem CID 139241416) has the molecular formula C20H40N2O6S4 and a molecular weight of 532.82 g/mol. Its IUPAC name is S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate.

Molecular Properties

Compound NameS-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate
PubChem CID139241416
Molecular FormulaC20H40N2O6S4
Molecular Weight532.82 g/mol
Exact Mass532.18
IUPAC NameS-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate
SMILESO=C(NCCCCCCNC(=O)SCCOCCOCCS)SCCOCCOCCS
InChIInChI=1S/C20H40N2O6S4/c23-19(31-17-13-27-9-7-25-11-15-29)21-5-3-1-2-4-6-22-20(24)32-18-14-28-10-8-26-12-16-30/h29-30H,1-18H2,(H,21,23)(H,22,24)
InChIKeyGXRPRHGUWSEAKI-UHFFFAOYSA-N
XLogP3.36
TPSA95.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.82
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate
CID 161353590
S-(2-methoxyethyl) N-(3-trimethoxysilylpropyl)carbamothioate
CID 155628473
[6-[2-[2-[2-[[7-(iodooxycarbonylamino)-7-methyloctyl]carbamoylsulfanyl]ethoxy]ethoxy]ethylsulfanylcarbonylamino]-6-methyloctyl]carbamoperoxoic acid
CID 172581093
2-[2-(2-methoxyethoxy)ethoxy]-N-[6-[6-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]hexyldisulfanyl]hexyl]acetamide
CID 15499688
2-[2-(2-sulfanylethoxy)ethoxy]ethanethiol
CID 159182397
N-[4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]butyl]-11-sulfanylundecanamide
CID 101252962
1-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 142541911
3-oxo-N-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 142541968
S-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethyl] ethanethioate
CID 132596097
2-bromo-N-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]acetamide
CID 164805844
N-[3-[2-[2-(3-formamidopropoxy)ethoxy]ethoxy]propyl]-3-sulfanylpropanamide
CID 126759423
CID 172913565
CID 172913565

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate?
The IUPAC name of S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate (CID 139241416) is S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate.
What is the SMILES notation for S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate?
The canonical SMILES for S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate is O=C(NCCCCCCNC(=O)SCCOCCOCCS)SCCOCCOCCS.
What is the InChIKey of S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate?
The InChIKey is GXRPRHGUWSEAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O6S4/c23-19(31-17-13-27-9-7-25-11-15-29)21-5-3-1-2-4-6-22-20(24)32-18-14-28-10-8-26-12-16-30/h29-30H,1-18H2,(H,21,23)(H,22,24).
What are the key properties of S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate?
S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate has a molecular weight of 532.82 g/mol, XLogP of 3.36, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(2-sulfanylethoxy)ethoxy]ethyl] N-[6-[2-[2-(2-sulfanylethoxy)ethoxy]ethylsulfanylcarbonylamino]hexyl]carbamothioate is sourced from PubChem (CID 139241416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).