2-hexylthiochromen-4-one

C15H18OS — CID 102347360

IUPAC2-hexylthiochromen-4-one
SMILESCCCCCCc1cc(=O)c2ccccc2s1
InChIInChI=1S/C15H18OS/c1-2-3-4-5-8-12-11-14(16)13-9-6-7-10-15(13)17-12/h6-7,9-11H,2-5,8H2,1H3
InChIKeyYCKVPDILQOUQPN-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.38
Rot. Bonds5

About 2-hexylthiochromen-4-one

2-hexylthiochromen-4-one (PubChem CID 102347360) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-hexylthiochromen-4-one.

Molecular Properties

Compound Name2-hexylthiochromen-4-one
PubChem CID102347360
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name2-hexylthiochromen-4-one
SMILESCCCCCCc1cc(=O)c2ccccc2s1
InChIInChI=1S/C15H18OS/c1-2-3-4-5-8-12-11-14(16)13-9-6-7-10-15(13)17-12/h6-7,9-11H,2-5,8H2,1H3
InChIKeyYCKVPDILQOUQPN-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-hydroxythiochromen-4-one
CID 18320779
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
2-(hydroxymethyl)thiochromen-4-one
CID 66937671
2-butyl-1-benzothiophene
CID 70061043
anthracene;dibenzothiophene;nonadecane
CID 87963246
1-decylthioxanthen-9-one
CID 69239065
2,4-dihexylthioxanthen-9-one
CID 159572368
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2-heptyl-1H-quinolin-4-one
CID 172676765
2-heptyl-1H-quinolin-4-one
CID 172676764
7-nonyl-6,18-dithiahexacyclo[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 58410769

Frequently Asked Questions

What is the IUPAC name of 2-hexylthiochromen-4-one?
The IUPAC name of 2-hexylthiochromen-4-one (CID 102347360) is 2-hexylthiochromen-4-one.
What is the SMILES notation for 2-hexylthiochromen-4-one?
The canonical SMILES for 2-hexylthiochromen-4-one is CCCCCCc1cc(=O)c2ccccc2s1.
What is the InChIKey of 2-hexylthiochromen-4-one?
The InChIKey is YCKVPDILQOUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c1-2-3-4-5-8-12-11-14(16)13-9-6-7-10-15(13)17-12/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of 2-hexylthiochromen-4-one?
2-hexylthiochromen-4-one has a molecular weight of 246.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylthiochromen-4-one is sourced from PubChem (CID 102347360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).