2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid

C9H12N2O2S2 — CID 68732491

IUPAC2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid
SMILESO=C(O)NCCSCc1ncccc1S
InChIInChI=1S/C9H12N2O2S2/c12-9(13)11-4-5-15-6-7-8(14)2-1-3-10-7/h1-3,11,14H,4-6H2,(H,12,13)
InChIKeyMQRGTPBUZFIXKP-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.87
Rot. Bonds5

About 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid

2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid (PubChem CID 68732491) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid
PubChem CID68732491
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid
SMILESO=C(O)NCCSCc1ncccc1S
InChIInChI=1S/C9H12N2O2S2/c12-9(13)11-4-5-15-6-7-8(14)2-1-3-10-7/h1-3,11,14H,4-6H2,(H,12,13)
InChIKeyMQRGTPBUZFIXKP-UHFFFAOYSA-N
XLogP1.87
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(3S)-3-amino-4-oxo-4-[2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylamino]butanoic acid;dihydrochloride
CID 20720675
2-(3-sulfanyl-2-pyridinyl)acetic acid
CID 91518521
tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
CID 58430351
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
2-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70620345
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[2-[(3-methylsulfanyl-2-pyridinyl)methylsulfanyl]ethyl]carbamate
CID 20720723
1-cyano-2-methyl-3-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]guanidine
CID 54562880
1-[2-[(3-hydroxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 54257613
1-methoxy-N-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-nitroethenamine
CID 70574613
[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethylamino]-methyliminomethanesulfonic acid
CID 20507766
N-(2-benzylsulfanylethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 20969002
(Z)-1-N'-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 21435082

Frequently Asked Questions

What is the IUPAC name of 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid?
The IUPAC name of 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid (CID 68732491) is 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid.
What is the SMILES notation for 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid?
The canonical SMILES for 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid is O=C(O)NCCSCc1ncccc1S.
What is the InChIKey of 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid?
The InChIKey is MQRGTPBUZFIXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c12-9(13)11-4-5-15-6-7-8(14)2-1-3-10-7/h1-3,11,14H,4-6H2,(H,12,13).
What are the key properties of 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid?
2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid has a molecular weight of 244.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-sulfanyl-2-pyridinyl)methylsulfanyl]ethylcarbamic acid is sourced from PubChem (CID 68732491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).