(Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol

C11H19IOS2 — CID 102352129

IUPAC(Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol
SMILESC/C=C(\I)CC(O)CCC1SCCCS1
InChIInChI=1S/C11H19IOS2/c1-2-9(12)8-10(13)4-5-11-14-6-3-7-15-11/h2,10-11,13H,3-8H2,1H3/b9-2-
InChIKeyNHXLLTNBKFOAJM-MBXJOHMKSA-N
MW358.31 g/mol
LogP4.05
Rot. Bonds5

About (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol

(Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol (PubChem CID 102352129) has the molecular formula C11H19IOS2 and a molecular weight of 358.31 g/mol. Its IUPAC name is (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol.

Molecular Properties

Compound Name(Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol
PubChem CID102352129
Molecular FormulaC11H19IOS2
Molecular Weight358.31 g/mol
Exact Mass357.99
IUPAC Name(Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol
SMILESC/C=C(\I)CC(O)CCC1SCCCS1
InChIInChI=1S/C11H19IOS2/c1-2-9(12)8-10(13)4-5-11-14-6-3-7-15-11/h2,10-11,13H,3-8H2,1H3/b9-2-
InChIKeyNHXLLTNBKFOAJM-MBXJOHMKSA-N
XLogP4.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-tert-butylsulfanylcyclohex-3-en-1-ol
CID 130930746
(Z)-1-(1,3-dithian-2-yl)-4-iodohex-4-en-2-ol
CID 101394706
(Z,2R)-1,1-bis(ethylsulfanyl)dec-4-en-2-ol
CID 15162955
(2R,4E)-4-methyl-1-(2-methyl-1,3-dithian-2-yl)octa-4,7-dien-2-ol
CID 50941121
(3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol
CID 71528520
6-Tert-butylsulfanylcyclohex-3-en-1-ol
CID 85730439
(E)-1-(1,3-dithian-2-yl)hex-4-en-2-ol
CID 101394705
(2R)-1-[2-[(E)-prop-1-enyl]-1,3-dithian-2-yl]butan-2-ol
CID 102513540
1-(3-Methyl-1,4-dithian-2-yl)but-3-en-1-ol
CID 115386271

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol?
The IUPAC name of (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol (CID 102352129) is (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol.
What is the SMILES notation for (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol?
The canonical SMILES for (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol is C/C=C(\I)CC(O)CCC1SCCCS1.
What is the InChIKey of (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol?
The InChIKey is NHXLLTNBKFOAJM-MBXJOHMKSA-N. The full InChI is InChI=1S/C11H19IOS2/c1-2-9(12)8-10(13)4-5-11-14-6-3-7-15-11/h2,10-11,13H,3-8H2,1H3/b9-2-.
What are the key properties of (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol?
(Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol has a molecular weight of 358.31 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-dithian-2-yl)-5-iodohept-5-en-3-ol is sourced from PubChem (CID 102352129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).