2-heptylchromene-4-thione

C16H20OS — CID 154713564

IUPAC2-heptylchromene-4-thione
SMILESCCCCCCCc1cc(=S)c2ccccc2o1
InChIInChI=1S/C16H20OS/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3
InChIKeyFLRNVBNUSOCNGF-UHFFFAOYSA-N
MW260.40 g/mol
LogP5.68
Rot. Bonds6

About 2-heptylchromene-4-thione

2-heptylchromene-4-thione (PubChem CID 154713564) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-heptylchromene-4-thione.

Molecular Properties

Compound Name2-heptylchromene-4-thione
PubChem CID154713564
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name2-heptylchromene-4-thione
SMILESCCCCCCCc1cc(=S)c2ccccc2o1
InChIInChI=1S/C16H20OS/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3
InChIKeyFLRNVBNUSOCNGF-UHFFFAOYSA-N
XLogP5.68
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-heptylchromene-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-decyl-1-benzofuran
CID 15365265
7,16-dipentyl-6,17-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651498
2-(7-hydroxypentadecyl)chromen-4-one
CID 175037169
2-dodecylxanthene-9-thione
CID 57217776
7-hexyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410684
6,18-di(nonyl)-5,17-dioxahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411060
2-butyl-4-fluoro-1-benzofuran
CID 11240956
3-bromo-2-heptyl-1-benzofuran
CID 11843101
3-bromo-2-octyl-1-benzofuran
CID 102256130
19-octyl-12,15-dioxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 118285693
2-ethyl-3-pentyl-1-benzofuran
CID 70503240
7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 118285728

Frequently Asked Questions

What is the IUPAC name of 2-heptylchromene-4-thione?
The IUPAC name of 2-heptylchromene-4-thione (CID 154713564) is 2-heptylchromene-4-thione.
What is the SMILES notation for 2-heptylchromene-4-thione?
The canonical SMILES for 2-heptylchromene-4-thione is CCCCCCCc1cc(=S)c2ccccc2o1.
What is the InChIKey of 2-heptylchromene-4-thione?
The InChIKey is FLRNVBNUSOCNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3.
What are the key properties of 2-heptylchromene-4-thione?
2-heptylchromene-4-thione has a molecular weight of 260.40 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylchromene-4-thione is sourced from PubChem (CID 154713564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).