2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate

C7H15NO3S3 — CID 58670566

IUPAC2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate
SMILESO=C(NCSCS)OCCSCCO
InChIInChI=1S/C7H15NO3S3/c9-1-3-13-4-2-11-7(10)8-5-14-6-12/h9,12H,1-6H2,(H,8,10)
InChIKeyHJNWNSYPGHENJV-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.02
Rot. Bonds8

About 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate

2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate (PubChem CID 58670566) has the molecular formula C7H15NO3S3 and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate
PubChem CID58670566
Molecular FormulaC7H15NO3S3
Molecular Weight257.40 g/mol
Exact Mass257.02
IUPAC Name2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate
SMILESO=C(NCSCS)OCCSCCO
InChIInChI=1S/C7H15NO3S3/c9-1-3-13-4-2-11-7(10)8-5-14-6-12/h9,12H,1-6H2,(H,8,10)
InChIKeyHJNWNSYPGHENJV-UHFFFAOYSA-N
XLogP1.02
TPSA58.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyethylsulfanyl)ethoxy (1Z)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 59488424
2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[[2-[2-[(E)-[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyliminomethyl]peroxyethylsulfanylmethylsulfanyl]ethoxycarbonylamino]methylsulfanylmethylsulfanylmethyl]methanimidate
CID 58670720
2-(2-hydroxyethylsulfanyl)ethyl N-pentadecylcarbamate
CID 15724510
2-(2-hydroxyethylsulfanyl)ethoxy (1E)-N-[2-[[2-[[(E)-2-[[2-(2-hydroxyethylsulfanyl)ethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671334
2-(2-hydroxyethylsulfanyl)ethanol;bis(2-sulfanylacetic acid)
CID 118376983
2-hydroxyethyl N-(methylsulfanylmethylsulfanylmethylsulfanylmethyl)carbamate
CID 58670771
3-(2-hydroxyethylsulfanyl)propyl N-methylcarbamate
CID 172550897
ethylsulfanylmethylsulfanylmethyl N-[2-(2-hydroxyethylsulfanyl)ethyl]carbamate
CID 58671292
2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
CID 176588653
2-sulfanylethanol;2-(2-sulfanylethylsulfanyl)ethanol
CID 159661309
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
2-hydroxyethoxy (1E)-N-[2-[[2-[[(E)-2-[(2-hydroxyethoxycarbonylamino)methylsulfanyl]ethylsulfanylmethyliminomethyl]peroxymethylsulfanyl]ethylsulfanylmethoxycarbonylamino]methylsulfanyl]ethylsulfanylmethyl]methanimidate
CID 58671389

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate (CID 58670566) is 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate is O=C(NCSCS)OCCSCCO.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate?
The InChIKey is HJNWNSYPGHENJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S3/c9-1-3-13-4-2-11-7(10)8-5-14-6-12/h9,12H,1-6H2,(H,8,10).
What are the key properties of 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate?
2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate has a molecular weight of 257.40 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)ethyl N-(sulfanylmethylsulfanylmethyl)carbamate is sourced from PubChem (CID 58670566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).