(4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol

C13H14INOS — CID 66784068

IUPAC(4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol
SMILESCc1nc2sc3c(c2c(I)c1CO)CCCC3
InChIInChI=1S/C13H14INOS/c1-7-9(6-16)12(14)11-8-4-2-3-5-10(8)17-13(11)15-7/h16H,2-6H2,1H3
InChIKeyKOLBOXKTUKNLAU-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.58
Rot. Bonds1

About (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol

(4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol (PubChem CID 66784068) has the molecular formula C13H14INOS and a molecular weight of 359.23 g/mol. Its IUPAC name is (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol.

Molecular Properties

Compound Name(4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol
PubChem CID66784068
Molecular FormulaC13H14INOS
Molecular Weight359.23 g/mol
Exact Mass358.98
IUPAC Name(4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol
SMILESCc1nc2sc3c(c2c(I)c1CO)CCCC3
InChIInChI=1S/C13H14INOS/c1-7-9(6-16)12(14)11-8-4-2-3-5-10(8)17-13(11)15-7/h16H,2-6H2,1H3
InChIKeyKOLBOXKTUKNLAU-UHFFFAOYSA-N
XLogP3.58
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol
CID 66603517
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
4-ethoxy-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 5034150
5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 4633853
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
1-(3-chloro-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-5-yl)-N,N-dimethylmethanamine
CID 24712198
1-[methyl-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 133274760
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
2-ethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 949556
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117
2-methyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 28844465

Frequently Asked Questions

What is the IUPAC name of (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol?
The IUPAC name of (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol (CID 66784068) is (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol.
What is the SMILES notation for (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol?
The canonical SMILES for (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol is Cc1nc2sc3c(c2c(I)c1CO)CCCC3.
What is the InChIKey of (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol?
The InChIKey is KOLBOXKTUKNLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INOS/c1-7-9(6-16)12(14)11-8-4-2-3-5-10(8)17-13(11)15-7/h16H,2-6H2,1H3.
What are the key properties of (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol?
(4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol has a molecular weight of 359.23 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl)methanol is sourced from PubChem (CID 66784068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).