4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C13H13ClN2S2 — CID 16639431

IUPAC4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC=CCSc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C13H13ClN2S2/c1-2-7-17-13-15-11(14)10-8-5-3-4-6-9(8)18-12(10)16-13/h2H,1,3-7H2
InChIKeyXBUGMWYGHXBSKK-UHFFFAOYSA-N
MW296.85 g/mol
LogP4.50
Rot. Bonds3

About 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 16639431) has the molecular formula C13H13ClN2S2 and a molecular weight of 296.85 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID16639431
Molecular FormulaC13H13ClN2S2
Molecular Weight296.85 g/mol
Exact Mass296.02
IUPAC Name4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESC=CCSc1nc(Cl)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C13H13ClN2S2/c1-2-7-17-13-15-11(14)10-8-5-3-4-6-9(8)18-12(10)16-13/h2H,1,3-7H2
InChIKeyXBUGMWYGHXBSKK-UHFFFAOYSA-N
XLogP4.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
7-methyl-5-prop-2-enylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2057163
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
2-(tert-butylsulfanylmethyl)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 65133905
3-chloro-5-cyclopropyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 24712197
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
2-[(E)-3-phenylprop-2-enyl]sulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2043450
12-chloro-10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2526639
methyl 4-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoate
CID 18378847
5-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 18230924
4-chloro-2-(1-ethoxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 116701230
10-(3-methylbut-2-enylsulfanyl)-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886105

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 16639431) is 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is C=CCSc1nc(Cl)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is XBUGMWYGHXBSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S2/c1-2-7-17-13-15-11(14)10-8-5-3-4-6-9(8)18-12(10)16-13/h2H,1,3-7H2.
What are the key properties of 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 296.85 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 16639431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).