(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol

C14H24OS2 — CID 122372800

IUPAC(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol
SMILESC=CCC1([C@H](C)[C@@H](O)C/C=C/C)SCCCS1
InChIInChI=1S/C14H24OS2/c1-4-6-8-13(15)12(3)14(9-5-2)16-10-7-11-17-14/h4-6,12-13,15H,2,7-11H2,1,3H3/b6-4+/t12-,13+/m1/s1
InChIKeyPNTPZRUBBFFKFQ-PBYRWIMMSA-N
MW272.48 g/mol
LogP4.09
Rot. Bonds6

About (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol

(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol (PubChem CID 122372800) has the molecular formula C14H24OS2 and a molecular weight of 272.48 g/mol. Its IUPAC name is (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol.

Molecular Properties

Compound Name(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol
PubChem CID122372800
Molecular FormulaC14H24OS2
Molecular Weight272.48 g/mol
Exact Mass272.13
IUPAC Name(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol
SMILESC=CCC1([C@H](C)[C@@H](O)C/C=C/C)SCCCS1
InChIInChI=1S/C14H24OS2/c1-4-6-8-13(15)12(3)14(9-5-2)16-10-7-11-17-14/h4-6,12-13,15H,2,7-11H2,1,3H3/b6-4+/t12-,13+/m1/s1
InChIKeyPNTPZRUBBFFKFQ-PBYRWIMMSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol with MolForge

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Related Compounds

(2S,3R)-1-(1,3-dithian-2-ylidene)-2-methylheptan-3-ol
CID 10422053
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CID 10967726
(1r,5r,6s)-6-(1,3-Dithian-2-yl)-1-(2-hydroxyethyl)-5-methylcyclohex-3-ene
CID 129758242
(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol
CID 134905822
(1R,2R)-1-[(1S,5S)-5-ethenylcyclopent-2-en-1-yl]-2-ethylsulfanylbut-3-en-1-ol
CID 638932
(7-Methyl-1,4-dithiaspiro[4.5]dec-6-en-8-yl)methanol
CID 3398611
1-(5-Ethenylcyclopent-2-en-1-yl)-2-ethylsulfanylbut-3-en-1-ol
CID 22298064
(1-Cyclohexa-2,4-dien-1-yl-1-hydroxy-2-methylpropan-2-yl)-dioctylsulfanium
CID 59999978
1-[(2R)-2,5-dimethylthian-3-yl]hex-5-en-1-ol
CID 69956042
1-(5-Methylthian-3-yl)hex-5-en-1-ol
CID 69957425
1-(3-Methylcyclohex-3-en-1-yl)-2-(trimethyl-lambda4-sulfanyl)ethanol
CID 91464734
1-Cyclopent-2-en-1-yl-2-[dimethyl(methyl)-lambda4-sulfanyl]ethanol
CID 91475778

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol?
The IUPAC name of (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol (CID 122372800) is (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol.
What is the SMILES notation for (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol?
The canonical SMILES for (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol is C=CCC1([C@H](C)[C@@H](O)C/C=C/C)SCCCS1.
What is the InChIKey of (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol?
The InChIKey is PNTPZRUBBFFKFQ-PBYRWIMMSA-N. The full InChI is InChI=1S/C14H24OS2/c1-4-6-8-13(15)12(3)14(9-5-2)16-10-7-11-17-14/h4-6,12-13,15H,2,7-11H2,1,3H3/b6-4+/t12-,13+/m1/s1.
What are the key properties of (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol?
(E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol has a molecular weight of 272.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-(2-prop-2-enyl-1,3-dithian-2-yl)hept-5-en-3-ol is sourced from PubChem (CID 122372800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).