6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol

C9H14N2OS2 — CID 125495336

IUPAC6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol
SMILESCn1ccnc1C1(O)CSCCSC1
InChIInChI=1S/C9H14N2OS2/c1-11-3-2-10-8(11)9(12)6-13-4-5-14-7-9/h2-3,12H,4-7H2,1H3
InChIKeyUFHMOMFSKDHELE-UHFFFAOYSA-N
MW230.36 g/mol
LogP1.09
Rot. Bonds1

About 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol

6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol (PubChem CID 125495336) has the molecular formula C9H14N2OS2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol.

Molecular Properties

Compound Name6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol
PubChem CID125495336
Molecular FormulaC9H14N2OS2
Molecular Weight230.36 g/mol
Exact Mass230.05
IUPAC Name6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol
SMILESCn1ccnc1C1(O)CSCCSC1
InChIInChI=1S/C9H14N2OS2/c1-11-3-2-10-8(11)9(12)6-13-4-5-14-7-9/h2-3,12H,4-7H2,1H3
InChIKeyUFHMOMFSKDHELE-UHFFFAOYSA-N
XLogP1.09
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-methylimidazol-2-yl)methyl]thiolan-3-ol
CID 79949548
3-amino-1-(1-methylimidazol-2-yl)cyclopentan-1-ol
CID 80562885
trans-(1R,3S)-3-amino-1-(1-methylimidazol-2-yl)cyclohexan-1-ol
CID 154850428
1-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)azepan-1-yl]ethanone
CID 124952993
1-(2-hydroxyphenyl)sulfonyl-3-(1-methylimidazol-2-yl)azetidin-3-ol
CID 138009326
1-[4-hydroxy-4-(1-methylimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 123381953
4-(1-methylimidazol-2-yl)-1-azabicyclo[3.2.1]octan-4-ol
CID 105365830
1-(1-methylimidazol-2-yl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
CID 82856101
(3-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16669726
1-(1-methylimidazol-2-yl)-2-methylsulfonylcyclopentan-1-ol
CID 65049660
N-cyclohexyl-4-hydroxy-4-(1-methylimidazol-2-yl)piperidine-1-carboxamide
CID 46958733
[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone
CID 16669723

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol?
The IUPAC name of 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol (CID 125495336) is 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol.
What is the SMILES notation for 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol?
The canonical SMILES for 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol is Cn1ccnc1C1(O)CSCCSC1.
What is the InChIKey of 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol?
The InChIKey is UFHMOMFSKDHELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS2/c1-11-3-2-10-8(11)9(12)6-13-4-5-14-7-9/h2-3,12H,4-7H2,1H3.
What are the key properties of 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol?
6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol has a molecular weight of 230.36 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylimidazol-2-yl)-1,4-dithiepan-6-ol is sourced from PubChem (CID 125495336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).