2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C15H19ClN2S2 — CID 65133905

IUPAC2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H19ClN2S2/c1-15(2,3)19-8-11-17-13(16)12-9-6-4-5-7-10(9)20-14(12)18-11/h4-8H2,1-3H3
InChIKeyAQHNQEYXYABTIB-UHFFFAOYSA-N
MW326.92 g/mol
LogP5.26
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 65133905) has the molecular formula C15H19ClN2S2 and a molecular weight of 326.92 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID65133905
Molecular FormulaC15H19ClN2S2
Molecular Weight326.92 g/mol
Exact Mass326.07
IUPAC Name2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)(C)SCc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C15H19ClN2S2/c1-15(2,3)19-8-11-17-13(16)12-9-6-4-5-7-10(9)20-14(12)18-11/h4-8H2,1-3H3
InChIKeyAQHNQEYXYABTIB-UHFFFAOYSA-N
XLogP5.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.92
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

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
12-chloro-10-[(4-methylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 63498572
N-tert-butyl-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-amine
CID 82309445
methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate
CID 18378847
2-ethyl-4-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 949556
12-chloro-10-propan-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 82316421
4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 116701230
4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 16639431
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
butyl 2-[(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methoxy]acetate
CID 90994180
2-chloro-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066231
N-(12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-10-yl)-N',N'-dimethylpropane-1,3-diamine
CID 95507054

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 65133905) is 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC(C)(C)SCc1nc(Cl)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is AQHNQEYXYABTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S2/c1-15(2,3)19-8-11-17-13(16)12-9-6-4-5-7-10(9)20-14(12)18-11/h4-8H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 326.92 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 65133905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).