3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol

C9H16O2S2 — CID 129213880

IUPAC3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol
SMILESCC=CC(O)(C=CC)CC(O)(S)S
InChIInChI=1S/C9H16O2S2/c1-3-5-8(10,6-4-2)7-9(11,12)13/h3-6,10-13H,7H2,1-2H3
InChIKeyUCVLGEQBVHZWKQ-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.77
Rot. Bonds4

About 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol

3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol (PubChem CID 129213880) has the molecular formula C9H16O2S2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol.

Molecular Properties

Compound Name3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol
PubChem CID129213880
Molecular FormulaC9H16O2S2
Molecular Weight220.36 g/mol
Exact Mass220.06
IUPAC Name3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol
SMILESCC=CC(O)(C=CC)CC(O)(S)S
InChIInChI=1S/C9H16O2S2/c1-3-5-8(10,6-4-2)7-9(11,12)13/h3-6,10-13H,7H2,1-2H3
InChIKeyUCVLGEQBVHZWKQ-UHFFFAOYSA-N
XLogP1.77
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4,4,6,6-tetramethylhept-2-ene
CID 20870209
3-ethylhex-4-en-3-ol
CID 54219311
(E)-3-methylhex-4-ene-1,3-diol
CID 10534690
3-ethylhex-4-ene-2,3-diol
CID 54338436
(3E,7Z)-2,6,6-trimethylnona-3,7-dien-2-ol
CID 58545189
(2E,6E)-5-ethylocta-2,6-diene-4,4-diol
CID 141487122
(E)-4-ethyloct-2-en-4-ol
CID 24978181
(2Z,7Z)-4,6-dimethylidene-5-prop-2-enylnona-2,7-dien-5-ol
CID 89410828
(E)-2,2-difluoropent-3-en-1-ol;ethane
CID 143806993
1,1-bis(sulfanyl)prop-2-en-1-ol
CID 123602556
(E)-4,4-dimethylpent-2-ene
CID 159305896
2-(2-aminoethylamino)pent-3-en-2-ol
CID 54279355

Frequently Asked Questions

What is the IUPAC name of 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol?
The IUPAC name of 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol (CID 129213880) is 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol.
What is the SMILES notation for 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol?
The canonical SMILES for 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol is CC=CC(O)(C=CC)CC(O)(S)S.
What is the InChIKey of 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol?
The InChIKey is UCVLGEQBVHZWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S2/c1-3-5-8(10,6-4-2)7-9(11,12)13/h3-6,10-13H,7H2,1-2H3.
What are the key properties of 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol?
3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol has a molecular weight of 220.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-enyl-1,1-bis(sulfanyl)hex-4-ene-1,3-diol is sourced from PubChem (CID 129213880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).