[1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate

C10H14N2O3S — CID 141080019

IUPAC[1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate
SMILESCC(c1ncccc1CS)C(O)OC(N)=O
InChIInChI=1S/C10H14N2O3S/c1-6(9(13)15-10(11)14)8-7(5-16)3-2-4-12-8/h2-4,6,9,13,16H,5H2,1H3,(H2,11,14)
InChIKeyOLJADWQNOPKKSZ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.03
Rot. Bonds4

About [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate

[1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate (PubChem CID 141080019) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate.

Molecular Properties

Compound Name[1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate
PubChem CID141080019
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name[1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate
SMILESCC(c1ncccc1CS)C(O)OC(N)=O
InChIInChI=1S/C10H14N2O3S/c1-6(9(13)15-10(11)14)8-7(5-16)3-2-4-12-8/h2-4,6,9,13,16H,5H2,1H3,(H2,11,14)
InChIKeyOLJADWQNOPKKSZ-UHFFFAOYSA-N
XLogP1.03
TPSA85.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dimethoxy-2-pyridinyl)-1-hydroxypropyl] carbamate
CID 141080022
1-(3-ethyl-2-pyridinyl)-2-methylpentan-1-amine
CID 107896820
ethyl 2-[2-(difluoromethyl)-3-pyridinyl]acetate
CID 134663371
1-(3-ethyl-2-pyridinyl)-2-methylpentan-1-ol
CID 107893026
3,4-dihydroxy-4-(3-hydroxy-2-pyridinyl)butanamide
CID 171898678
4-amino-1-(2-amino-3-pyridinyl)-3-methylbutan-2-one
CID 116564663
[2-[3-(sulfanylmethyl)-2-pyridinyl]-3-pyridinyl]methanethiol
CID 118077379
methyl 3-[(3-carbamoyl-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 66112894
2-[(2-amino-3-pyridinyl)methyl-(2-methylpropyl)amino]acetamide
CID 55075613
3-(4-methylpentan-2-yloxymethyl)pyridine-2-carboxylic acid
CID 55181278
(2-ethoxy-3-pyridinyl)methyl carbamate
CID 175042613
2-methyl-1-(2-propan-2-yl-3-pyridinyl)propan-1-one
CID 176935005

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate?
The IUPAC name of [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate (CID 141080019) is [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate.
What is the SMILES notation for [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate?
The canonical SMILES for [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate is CC(c1ncccc1CS)C(O)OC(N)=O.
What is the InChIKey of [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate?
The InChIKey is OLJADWQNOPKKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6(9(13)15-10(11)14)8-7(5-16)3-2-4-12-8/h2-4,6,9,13,16H,5H2,1H3,(H2,11,14).
What are the key properties of [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate?
[1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate has a molecular weight of 242.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-[3-(sulfanylmethyl)-2-pyridinyl]propyl] carbamate is sourced from PubChem (CID 141080019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).