2-(benzenesulfonylmethyl)-1,3-dithiolane

C10H12O2S3 — CID 11021627

IUPAC2-(benzenesulfonylmethyl)-1,3-dithiolane
SMILESO=S(=O)(CC1SCCS1)c1ccccc1
InChIInChI=1S/C10H12O2S3/c11-15(12,8-10-13-6-7-14-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeySOWBBKHNQNCFRK-UHFFFAOYSA-N
MW260.40 g/mol
LogP2.27
Rot. Bonds3

About 2-(benzenesulfonylmethyl)-1,3-dithiolane

2-(benzenesulfonylmethyl)-1,3-dithiolane (PubChem CID 11021627) has the molecular formula C10H12O2S3 and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1,3-dithiolane.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1,3-dithiolane
PubChem CID11021627
Molecular FormulaC10H12O2S3
Molecular Weight260.40 g/mol
Exact Mass260.00
IUPAC Name2-(benzenesulfonylmethyl)-1,3-dithiolane
SMILESO=S(=O)(CC1SCCS1)c1ccccc1
InChIInChI=1S/C10H12O2S3/c11-15(12,8-10-13-6-7-14-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeySOWBBKHNQNCFRK-UHFFFAOYSA-N
XLogP2.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonylmethyl)thiirane
CID 15921047
(2,2-dibromocyclopropyl)methylsulfonylbenzene
CID 611296
4,5-bis(benzenesulfonylmethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 89314014
3-(benzenesulfonylmethyl)-7-methylidene-1,5-dithiocane
CID 58059258
3-(benzenesulfonylmethyl)spiro[3.3]heptane
CID 175956419
(4R)-4-(benzenesulfonylmethyl)azetidin-2-one
CID 139898279
2-(benzenesulfonylmethyl)-1,3-dioxepane
CID 102377373
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]ethanone
CID 110661935
trans-(2S,5S)-5-(benzenesulfonylmethyl)-2-methylcyclohexan-1-one
CID 101223012
3-(benzenesulfonylmethyl)morpholine
CID 117037196
(2R,7S)-2-(benzenesulfonylmethyl)-7-methyloxepane
CID 102009091
(4R)-4-(benzenesulfonylmethyl)-4,5-dihydro-1,3-oxazol-2-amine
CID 59323649

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1,3-dithiolane?
The IUPAC name of 2-(benzenesulfonylmethyl)-1,3-dithiolane (CID 11021627) is 2-(benzenesulfonylmethyl)-1,3-dithiolane.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1,3-dithiolane?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1,3-dithiolane is O=S(=O)(CC1SCCS1)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1,3-dithiolane?
The InChIKey is SOWBBKHNQNCFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S3/c11-15(12,8-10-13-6-7-14-10)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of 2-(benzenesulfonylmethyl)-1,3-dithiolane?
2-(benzenesulfonylmethyl)-1,3-dithiolane has a molecular weight of 260.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1,3-dithiolane is sourced from PubChem (CID 11021627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).