[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol

C13H13NOS2 — CID 116965909

IUPAC[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol
SMILESSCc1nc(-c2ccc3c(c2)CCCO3)cs1
InChIInChI=1S/C13H13NOS2/c16-7-13-14-11(8-17-13)9-3-4-12-10(6-9)2-1-5-15-12/h3-4,6,8,16H,1-2,5,7H2
InChIKeyOQCGUGWIARDSKB-UHFFFAOYSA-N
MW263.39 g/mol
LogP3.56
Rot. Bonds2

About [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol

[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol (PubChem CID 116965909) has the molecular formula C13H13NOS2 and a molecular weight of 263.39 g/mol. Its IUPAC name is [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol.

Molecular Properties

Compound Name[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol
PubChem CID116965909
Molecular FormulaC13H13NOS2
Molecular Weight263.39 g/mol
Exact Mass263.04
IUPAC Name[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol
SMILESSCc1nc(-c2ccc3c(c2)CCCO3)cs1
InChIInChI=1S/C13H13NOS2/c16-7-13-14-11(8-17-13)9-3-4-12-10(6-9)2-1-5-15-12/h3-4,6,8,16H,1-2,5,7H2
InChIKeyOQCGUGWIARDSKB-UHFFFAOYSA-N
XLogP3.56
TPSA22.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanol
CID 116867444
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]methanethiol
CID 116965872
4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-amine
CID 6504218
2-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]acetic acid
CID 116965649
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
2-(3,4-dihydro-2H-chromen-6-yl)-4-methyl-1,3-thiazole
CID 116891920
2-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-4-ol
CID 116889808
2-amino-2-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]ethanol
CID 116966779
4-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxy-1,3-thiazole
CID 116967801
[4-(2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-2-yl]methanol
CID 71998381
2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-4-yl]acetic acid
CID 98019181
[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]methanethiol
CID 116965891

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol?
The IUPAC name of [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol (CID 116965909) is [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol.
What is the SMILES notation for [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol?
The canonical SMILES for [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol is SCc1nc(-c2ccc3c(c2)CCCO3)cs1.
What is the InChIKey of [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol?
The InChIKey is OQCGUGWIARDSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS2/c16-7-13-14-11(8-17-13)9-3-4-12-10(6-9)2-1-5-15-12/h3-4,6,8,16H,1-2,5,7H2.
What are the key properties of [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol?
[4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol has a molecular weight of 263.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-2H-chromen-6-yl)-1,3-thiazol-2-yl]methanethiol is sourced from PubChem (CID 116965909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).