1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol

C10H14ClNO3S — CID 171874197

IUPAC1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESCOc1ncc(Cl)cc1C(O)C(O)CCS
InChIInChI=1S/C10H14ClNO3S/c1-15-10-7(4-6(11)5-12-10)9(14)8(13)2-3-16/h4-5,8-9,13-14,16H,2-3H2,1H3
InChIKeyLEWRQXIXGNITHP-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.46
Rot. Bonds5

About 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol

1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874197) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874197
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Name1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESCOc1ncc(Cl)cc1C(O)C(O)CCS
InChIInChI=1S/C10H14ClNO3S/c1-15-10-7(4-6(11)5-12-10)9(14)8(13)2-3-16/h4-5,8-9,13-14,16H,2-3H2,1H3
InChIKeyLEWRQXIXGNITHP-UHFFFAOYSA-N
XLogP1.46
TPSA62.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170832220
1-(2-amino-5-chloro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171893439
1-(5-bromo-2-chloro-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171875194
1-(2-amino-4-chloropyrimidin-5-yl)-4-sulfanylbutane-1,2-diol
CID 171873895
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
4-chloro-1-(2-methoxy-3-pyridinyl)butane-1,2-diol
CID 171893593
4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171881905
1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874048
6-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carbonitrile
CID 171874060
1-(5-amino-2-methoxy-3-pyridinyl)-3-(methylamino)propane-1,2-diol
CID 171857957
5-chloro-3-ethoxy-2-methoxypyridine
CID 53217397
methyl 4-(2,5-dichloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895342

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol (CID 171874197) is 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol is COc1ncc(Cl)cc1C(O)C(O)CCS.
What is the InChIKey of 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is LEWRQXIXGNITHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S/c1-15-10-7(4-6(11)5-12-10)9(14)8(13)2-3-16/h4-5,8-9,13-14,16H,2-3H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol?
1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 263.75 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-3-pyridinyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).