6-heptylthian-2-one

C12H22OS — CID 6431114

IUPAC6-heptylthian-2-one
SMILESCCCCCCCC1CCCC(=O)S1
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
InChIKeySYVWURCNFWCYOL-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.16
Rot. Bonds6

About 6-heptylthian-2-one

6-heptylthian-2-one (PubChem CID 6431114) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 6-heptylthian-2-one.

Molecular Properties

Compound Name6-heptylthian-2-one
PubChem CID6431114
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name6-heptylthian-2-one
SMILESCCCCCCCC1CCCC(=O)S1
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
InChIKeySYVWURCNFWCYOL-UHFFFAOYSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-propylthian-2-one
CID 146319411
2-decylcyclopentan-1-one
CID 12823821
2-octylcyclohexane-1,3-dione
CID 102322610
2-dodecylthiane
CID 14420052
6-dodecyloxepan-2-one
CID 141057550
(3S)-3-hexylcyclohexan-1-one
CID 15091678
3-octylcyclohexan-1-one
CID 11830718
6-icosyloxan-2-one
CID 100966702
2-nonylthietane
CID 21487379
4-decylcyclohexan-1-one
CID 13479948
3-pentylcyclohexane-1,2-dione
CID 67378390
6-decylcyclododecan-1-one
CID 21490531

Frequently Asked Questions

What is the IUPAC name of 6-heptylthian-2-one?
The IUPAC name of 6-heptylthian-2-one (CID 6431114) is 6-heptylthian-2-one.
What is the SMILES notation for 6-heptylthian-2-one?
The canonical SMILES for 6-heptylthian-2-one is CCCCCCCC1CCCC(=O)S1.
What is the InChIKey of 6-heptylthian-2-one?
The InChIKey is SYVWURCNFWCYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3.
What are the key properties of 6-heptylthian-2-one?
6-heptylthian-2-one has a molecular weight of 214.37 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptylthian-2-one is sourced from PubChem (CID 6431114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).