2-[(2S)-butan-2-yl]-1,3-dithiane

C8H16S2 — CID 11423884

IUPAC2-[(2S)-butan-2-yl]-1,3-dithiane
SMILESCC[C@H](C)C1SCCCS1
InChIInChI=1S/C8H16S2/c1-3-7(2)8-9-5-4-6-10-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyBODQLRTWFVMVRC-ZETCQYMHSA-N
MW176.35 g/mol
LogP3.23
Rot. Bonds2

About 2-[(2S)-butan-2-yl]-1,3-dithiane

2-[(2S)-butan-2-yl]-1,3-dithiane (PubChem CID 11423884) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]-1,3-dithiane
PubChem CID11423884
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name2-[(2S)-butan-2-yl]-1,3-dithiane
SMILESCC[C@H](C)C1SCCCS1
InChIInChI=1S/C8H16S2/c1-3-7(2)8-9-5-4-6-10-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyBODQLRTWFVMVRC-ZETCQYMHSA-N
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-Triethyl-1,3,5-trithiane
CID 12487714
Butane, 1,1'-thiobis[3-methyl-
CID 10990
7-Methyl-4-thiaoctane
CID 525509
3,5-Bis(2-methylpropyl)-1,2,4-trithiolane
CID 21773712
Butane, 3-methyl-1,1-bis(methylthio)-
CID 166365
3-Ethyl-5-(2-methylpropyl)-1,2,4-trithiolane
CID 21773706
3-(2-Methylpropyl)-5-propan-2-yl-1,2,4-trithiolane
CID 21773711
2-Isopropyl-1,3-dithiane
CID 637973
2-Tert-butyl-1,3-dithiane
CID 637974
1,3-Dithiolane, 2,4-dimethyl-2-isopropyl-
CID 59216
2,4,6-Tris(3-methylbutyl)-1,3,5-trithiane
CID 11198864
(3R,5S)-3,5-Bis(2-methylpropyl)-1,2,4-trithiolane
CID 53471922

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-1,3-dithiane?
The IUPAC name of 2-[(2S)-butan-2-yl]-1,3-dithiane (CID 11423884) is 2-[(2S)-butan-2-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(2S)-butan-2-yl]-1,3-dithiane?
The canonical SMILES for 2-[(2S)-butan-2-yl]-1,3-dithiane is CC[C@H](C)C1SCCCS1.
What is the InChIKey of 2-[(2S)-butan-2-yl]-1,3-dithiane?
The InChIKey is BODQLRTWFVMVRC-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16S2/c1-3-7(2)8-9-5-4-6-10-8/h7-8H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]-1,3-dithiane?
2-[(2S)-butan-2-yl]-1,3-dithiane has a molecular weight of 176.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-butan-2-yl]-1,3-dithiane is sourced from PubChem (CID 11423884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).