[(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol

C11H10Cl2N2OS — CID 90287354

IUPAC[(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
SMILESOC[C@H]1CCc2sc3nc(Cl)nc(Cl)c3c2C1
InChIInChI=1S/C11H10Cl2N2OS/c12-9-8-6-3-5(4-16)1-2-7(6)17-10(8)15-11(13)14-9/h5,16H,1-4H2/t5-/m0/s1
InChIKeyBVJSZUUFWMNJSU-YFKPBYRVSA-N
MW289.19 g/mol
LogP3.10
Rot. Bonds1

About [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol

[(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol (PubChem CID 90287354) has the molecular formula C11H10Cl2N2OS and a molecular weight of 289.19 g/mol. Its IUPAC name is [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
PubChem CID90287354
Molecular FormulaC11H10Cl2N2OS
Molecular Weight289.19 g/mol
Exact Mass287.99
IUPAC Name[(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol
SMILESOC[C@H]1CCc2sc3nc(Cl)nc(Cl)c3c2C1
InChIInChI=1S/C11H10Cl2N2OS/c12-9-8-6-3-5(4-16)1-2-7(6)17-10(8)15-11(13)14-9/h5,16H,1-4H2/t5-/m0/s1
InChIKeyBVJSZUUFWMNJSU-YFKPBYRVSA-N
XLogP3.10
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol with MolForge

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Related Compounds

(6R)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylic acid
CID 90287356
3,5-dichloro-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 12724236
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
(6S)-4-chloro-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 929976
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
1-[(7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]propan-2-ol
CID 163550788
methyl 2-[4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)cyclohexyl]acetate
CID 18378842
2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 65133905
2-chloro-N-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 90287286
2-chloro-7-methyl-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066557
4-chloro-7-methyl-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 3473256
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

Frequently Asked Questions

What is the IUPAC name of [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?
The IUPAC name of [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol (CID 90287354) is [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol.
What is the SMILES notation for [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?
The canonical SMILES for [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol is OC[C@H]1CCc2sc3nc(Cl)nc(Cl)c3c2C1.
What is the InChIKey of [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?
The InChIKey is BVJSZUUFWMNJSU-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H10Cl2N2OS/c12-9-8-6-3-5(4-16)1-2-7(6)17-10(8)15-11(13)14-9/h5,16H,1-4H2/t5-/m0/s1.
What are the key properties of [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol?
[(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol has a molecular weight of 289.19 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2,4-dichloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol is sourced from PubChem (CID 90287354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).