2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane

C8H14S4 — CID 146197998

IUPAC2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane
SMILESC1CSC(CSC2CSC2)CS1
InChIInChI=1S/C8H14S4/c1-2-11-8(3-9-1)6-12-7-4-10-5-7/h7-8H,1-6H2
InChIKeyKGMXZMXHDMGNIM-UHFFFAOYSA-N
MW238.47 g/mol
LogP2.68
Rot. Bonds3

About 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane

2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane (PubChem CID 146197998) has the molecular formula C8H14S4 and a molecular weight of 238.47 g/mol. Its IUPAC name is 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane.

Molecular Properties

Compound Name2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane
PubChem CID146197998
Molecular FormulaC8H14S4
Molecular Weight238.47 g/mol
Exact Mass238.00
IUPAC Name2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane
SMILESC1CSC(CSC2CSC2)CS1
InChIInChI=1S/C8H14S4/c1-2-11-8(3-9-1)6-12-7-4-10-5-7/h7-8H,1-6H2
InChIKeyKGMXZMXHDMGNIM-UHFFFAOYSA-N
XLogP2.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(chloromethyl)-1,4-dithiane
CID 14743132
1-(1,4-dithian-2-yl)propan-2-one;ethane
CID 145332345
2,5-bis(thietan-2-ylsulfanylmethyl)-1,4-dithiane
CID 87569266
1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
CID 115685290
2-(1,4-dithian-2-ylmethylsulfanyl)ethyl prop-2-enoate
CID 154311936
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
2,2-bis(thietan-3-ylsulfanylmethyl)-1,3-dithiolane
CID 87568216
1-(1,4-dithian-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 115696225
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 115868552
(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol
CID 104866322
2-[(sulfamoylamino)methyl]-1,4-dithiane
CID 115688641
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943

Frequently Asked Questions

What is the IUPAC name of 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane?
The IUPAC name of 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane (CID 146197998) is 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane.
What is the SMILES notation for 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane?
The canonical SMILES for 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane is C1CSC(CSC2CSC2)CS1.
What is the InChIKey of 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane?
The InChIKey is KGMXZMXHDMGNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S4/c1-2-11-8(3-9-1)6-12-7-4-10-5-7/h7-8H,1-6H2.
What are the key properties of 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane?
2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane has a molecular weight of 238.47 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thietan-3-ylsulfanylmethyl)-1,4-dithiane is sourced from PubChem (CID 146197998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).