(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol

C10H18OS2 — CID 101394705

IUPAC(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol
SMILESC/C=C/CC(O)CC1SCCCS1
InChIInChI=1S/C10H18OS2/c1-2-3-5-9(11)8-10-12-6-4-7-13-10/h2-3,9-11H,4-8H2,1H3/b3-2+
InChIKeyLOQPTIKCXTVCEE-NSCUHMNNSA-N
MW218.39 g/mol
LogP2.90
Rot. Bonds4

About (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol

(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol (PubChem CID 101394705) has the molecular formula C10H18OS2 and a molecular weight of 218.39 g/mol. Its IUPAC name is (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol.

Molecular Properties

Compound Name(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol
PubChem CID101394705
Molecular FormulaC10H18OS2
Molecular Weight218.39 g/mol
Exact Mass218.08
IUPAC Name(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol
SMILESC/C=C/CC(O)CC1SCCCS1
InChIInChI=1S/C10H18OS2/c1-2-3-5-9(11)8-10-12-6-4-7-13-10/h2-3,9-11H,4-8H2,1H3/b3-2+
InChIKeyLOQPTIKCXTVCEE-NSCUHMNNSA-N
XLogP2.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(e)-1-(2-Methyl-1,3-dithian-2-yl)hex-2-en-1-ol
CID 101120970
(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
(1R,6R)-6-tert-butylsulfanylcyclohex-3-en-1-ol
CID 130930746
(E,2S,3S)-1-(1,3-dithian-2-yl)-3-methyl-5-tributylstannylhex-4-en-2-ol
CID 134905822
4-Propan-2-ylsulfanylhex-5-en-3-ol
CID 134906015
(2S)-1-(2-triethylsilyl-1,3-dithian-2-yl)pent-4-en-2-ol
CID 134942308
(E)-7-(1,3-dithian-2-yl)hept-4-en-3-ol
CID 135044471
6-Hydroxy-7-methyl-oct-3-enedithioic acid, isopropyl ester
CID 5368960
(Z)-1-(1,3-dithian-2-yl)-4-iodohex-4-en-2-ol
CID 101394706
(3S,4R,6Z)-3-cyclohexylsulfanyldodeca-1,6-dien-4-ol
CID 89340575
1-(2-Hydroxyhept-5-enylsulfanyl)hept-5-en-2-ol
CID 141332383

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol?
The IUPAC name of (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol (CID 101394705) is (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol.
What is the SMILES notation for (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol?
The canonical SMILES for (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol is C/C=C/CC(O)CC1SCCCS1.
What is the InChIKey of (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol?
The InChIKey is LOQPTIKCXTVCEE-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H18OS2/c1-2-3-5-9(11)8-10-12-6-4-7-13-10/h2-3,9-11H,4-8H2,1H3/b3-2+.
What are the key properties of (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol?
(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol has a molecular weight of 218.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol is sourced from PubChem (CID 101394705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).