1-(1,4-dithian-2-yl)propan-2-one;ethane

C9H18OS2 — CID 145332345

IUPAC1-(1,4-dithian-2-yl)propan-2-one;ethane
SMILESCC.CC(=O)CC1CSCCS1
InChIInChI=1S/C7H12OS2.C2H6/c1-6(8)4-7-5-9-2-3-10-7;1-2/h7H,2-5H2,1H3;1-2H3
InChIKeyFHTDHPNWNQFYNK-UHFFFAOYSA-N
MW206.38 g/mol
LogP2.84
Rot. Bonds2

About 1-(1,4-dithian-2-yl)propan-2-one;ethane

1-(1,4-dithian-2-yl)propan-2-one;ethane (PubChem CID 145332345) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)propan-2-one;ethane.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)propan-2-one;ethane
PubChem CID145332345
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name1-(1,4-dithian-2-yl)propan-2-one;ethane
SMILESCC.CC(=O)CC1CSCCS1
InChIInChI=1S/C7H12OS2.C2H6/c1-6(8)4-7-5-9-2-3-10-7;1-2/h7H,2-5H2,1H3;1-2H3
InChIKeyFHTDHPNWNQFYNK-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-dithian-2-yl)-1-(2,4,6-trimethylpiperazin-1-yl)ethanone
CID 84590447
4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
CID 103264360
1-(thiolan-3-yl)propan-2-one
CID 82651393
1,4-dithian-2-ylmethyl 2,2-dimethylbutanoate
CID 59848059
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
2-(chloromethyl)-1,4-dithiane
CID 14743132
4-amino-N-(1,4-dithian-2-ylmethyl)-4-methylpentanamide
CID 115739503
methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate
CID 103264379
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116537513
3-[[2-(1,4-dithian-2-yl)acetyl]amino]-3-(2-methylphenyl)propanoic acid
CID 120532107
8-(1,4-dithian-2-yl)octanoic acid
CID 90809233
1-(3-aminothian-4-yl)propan-2-one
CID 115014220

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)propan-2-one;ethane?
The IUPAC name of 1-(1,4-dithian-2-yl)propan-2-one;ethane (CID 145332345) is 1-(1,4-dithian-2-yl)propan-2-one;ethane.
What is the SMILES notation for 1-(1,4-dithian-2-yl)propan-2-one;ethane?
The canonical SMILES for 1-(1,4-dithian-2-yl)propan-2-one;ethane is CC.CC(=O)CC1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)propan-2-one;ethane?
The InChIKey is FHTDHPNWNQFYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2.C2H6/c1-6(8)4-7-5-9-2-3-10-7;1-2/h7H,2-5H2,1H3;1-2H3.
What are the key properties of 1-(1,4-dithian-2-yl)propan-2-one;ethane?
1-(1,4-dithian-2-yl)propan-2-one;ethane has a molecular weight of 206.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)propan-2-one;ethane is sourced from PubChem (CID 145332345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).