cyclohexyl 3-hydroxyhex-5-enedithioate

C12H20OS2 — CID 134988724

IUPACcyclohexyl 3-hydroxyhex-5-enedithioate
SMILESC=CCC(O)CC(=S)SC1CCCCC1
InChIInChI=1S/C12H20OS2/c1-2-6-10(13)9-12(14)15-11-7-4-3-5-8-11/h2,10-11,13H,1,3-9H2
InChIKeyZHFMTWJDNCNFRA-UHFFFAOYSA-N
MW244.42 g/mol
LogP3.71
Rot. Bonds5

About cyclohexyl 3-hydroxyhex-5-enedithioate

cyclohexyl 3-hydroxyhex-5-enedithioate (PubChem CID 134988724) has the molecular formula C12H20OS2 and a molecular weight of 244.42 g/mol. Its IUPAC name is cyclohexyl 3-hydroxyhex-5-enedithioate.

Molecular Properties

Compound Namecyclohexyl 3-hydroxyhex-5-enedithioate
PubChem CID134988724
Molecular FormulaC12H20OS2
Molecular Weight244.42 g/mol
Exact Mass244.10
IUPAC Namecyclohexyl 3-hydroxyhex-5-enedithioate
SMILESC=CCC(O)CC(=S)SC1CCCCC1
InChIInChI=1S/C12H20OS2/c1-2-6-10(13)9-12(14)15-11-7-4-3-5-8-11/h2,10-11,13H,1,3-9H2
InChIKeyZHFMTWJDNCNFRA-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 11117182
(2R)-1-(1,3-dithian-2-yl)pent-4-en-2-ol
CID 101526097
4-Propan-2-ylsulfanylhex-5-en-3-ol
CID 134906015
Tert-butyl 3-hydroxyhex-5-enedithioate
CID 134988679
1-(1,3-Dithian-2-yl)hept-6-en-3-ol
CID 583233
1,3-Dithiane-2-propanol, alpha-3-butenyl-, (R)-
CID 14683343
7-Propylsulfanylhept-1-en-4-ol
CID 57677899
1-(2-Hydroxypent-4-enylsulfanyl)pent-4-en-2-ol
CID 139513291
1-Octylsulfanylpent-4-en-2-ol
CID 153845946
8-Prop-2-enylsulfanyloct-1-en-4-ol
CID 173211368
4-Ethylsulfanylhex-5-en-3-ol
CID 12684198
(5E)-4,6-bis(methylsulfanyl)-5-hexen-3-ol
CID 24973882

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-hydroxyhex-5-enedithioate?
The IUPAC name of cyclohexyl 3-hydroxyhex-5-enedithioate (CID 134988724) is cyclohexyl 3-hydroxyhex-5-enedithioate.
What is the SMILES notation for cyclohexyl 3-hydroxyhex-5-enedithioate?
The canonical SMILES for cyclohexyl 3-hydroxyhex-5-enedithioate is C=CCC(O)CC(=S)SC1CCCCC1.
What is the InChIKey of cyclohexyl 3-hydroxyhex-5-enedithioate?
The InChIKey is ZHFMTWJDNCNFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20OS2/c1-2-6-10(13)9-12(14)15-11-7-4-3-5-8-11/h2,10-11,13H,1,3-9H2.
What are the key properties of cyclohexyl 3-hydroxyhex-5-enedithioate?
cyclohexyl 3-hydroxyhex-5-enedithioate has a molecular weight of 244.42 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-hydroxyhex-5-enedithioate is sourced from PubChem (CID 134988724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).