2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol

C13H18OS — CID 116964166

IUPAC2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
SMILESCCC(CO)c1ccc2c(c1)CCCS2
InChIInChI=1S/C13H18OS/c1-2-10(9-14)11-5-6-13-12(8-11)4-3-7-15-13/h5-6,8,10,14H,2-4,7,9H2,1H3
InChIKeyNSGFMSCGZALFEA-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.21
Rot. Bonds3

About 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol

2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol (PubChem CID 116964166) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
PubChem CID116964166
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
SMILESCCC(CO)c1ccc2c(c1)CCCS2
InChIInChI=1S/C13H18OS/c1-2-10(9-14)11-5-6-13-12(8-11)4-3-7-15-13/h5-6,8,10,14H,2-4,7,9H2,1H3
InChIKeyNSGFMSCGZALFEA-UHFFFAOYSA-N
XLogP3.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol with MolForge

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Related Compounds

2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
CID 116942431
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
[1-[amino(3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropyl]methanol
CID 116943281
2-(3,4-dihydro-2H-thiochromen-7-yl)propan-1-ol
CID 117298054
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
CID 116934230
[3,4-dihydro-2H-thiochromen-6-ylmethyl(methyl)amino]methanol
CID 115229206
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)-2-(methylamino)acetate
CID 116857043
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
1-(3,4-dihydro-2H-thiochromen-6-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961411
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol?
The IUPAC name of 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol (CID 116964166) is 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol.
What is the SMILES notation for 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol?
The canonical SMILES for 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol is CCC(CO)c1ccc2c(c1)CCCS2.
What is the InChIKey of 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol?
The InChIKey is NSGFMSCGZALFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-2-10(9-14)11-5-6-13-12(8-11)4-3-7-15-13/h5-6,8,10,14H,2-4,7,9H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol?
2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol has a molecular weight of 222.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol is sourced from PubChem (CID 116964166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).