1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate

C12H20O3S4 — CID 66891685

IUPAC1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate
SMILESO=C(CC1(O)CSCCCS1)OC1CSCCCS1
InChIInChI=1S/C12H20O3S4/c13-10(15-11-8-16-3-1-5-18-11)7-12(14)9-17-4-2-6-19-12/h11,14H,1-9H2
InChIKeyUXDSIDXVRWCFGA-UHFFFAOYSA-N
MW340.56 g/mol
LogP2.67
Rot. Bonds3

About 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate

1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate (PubChem CID 66891685) has the molecular formula C12H20O3S4 and a molecular weight of 340.56 g/mol. Its IUPAC name is 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate.

Molecular Properties

Compound Name1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate
PubChem CID66891685
Molecular FormulaC12H20O3S4
Molecular Weight340.56 g/mol
Exact Mass340.03
IUPAC Name1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate
SMILESO=C(CC1(O)CSCCCS1)OC1CSCCCS1
InChIInChI=1S/C12H20O3S4/c13-10(15-11-8-16-3-1-5-18-11)7-12(14)9-17-4-2-6-19-12/h11,14H,1-9H2
InChIKeyUXDSIDXVRWCFGA-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate?
The IUPAC name of 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate (CID 66891685) is 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate.
What is the SMILES notation for 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate?
The canonical SMILES for 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate is O=C(CC1(O)CSCCCS1)OC1CSCCCS1.
What is the InChIKey of 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate?
The InChIKey is UXDSIDXVRWCFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S4/c13-10(15-11-8-16-3-1-5-18-11)7-12(14)9-17-4-2-6-19-12/h11,14H,1-9H2.
What are the key properties of 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate?
1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate has a molecular weight of 340.56 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dithiepan-2-yl 2-(2-hydroxy-1,4-dithiepan-2-yl)acetate is sourced from PubChem (CID 66891685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).