2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide

C16H30O4S3 — CID 90401454

IUPAC2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide
SMILESCC(C)CC1C(SC2CCS(=O)(=O)C2CC(C)C)CCS1(=O)=O
InChIInChI=1S/C16H30O4S3/c1-11(2)9-15-13(5-7-22(15,17)18)21-14-6-8-23(19,20)16(14)10-12(3)4/h11-16H,5-10H2,1-4H3
InChIKeyYXUHHUHTPZQPFP-UHFFFAOYSA-N
MW382.61 g/mol
LogP2.92
Rot. Bonds6

About 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide

2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide (PubChem CID 90401454) has the molecular formula C16H30O4S3 and a molecular weight of 382.61 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide.

Molecular Properties

Compound Name2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide
PubChem CID90401454
Molecular FormulaC16H30O4S3
Molecular Weight382.61 g/mol
Exact Mass382.13
IUPAC Name2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide
SMILESCC(C)CC1C(SC2CCS(=O)(=O)C2CC(C)C)CCS1(=O)=O
InChIInChI=1S/C16H30O4S3/c1-11(2)9-15-13(5-7-22(15,17)18)21-14-6-8-23(19,20)16(14)10-12(3)4/h11-16H,5-10H2,1-4H3
InChIKeyYXUHHUHTPZQPFP-UHFFFAOYSA-N
XLogP2.92
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide?
The IUPAC name of 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide (CID 90401454) is 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide.
What is the SMILES notation for 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide?
The canonical SMILES for 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide is CC(C)CC1C(SC2CCS(=O)(=O)C2CC(C)C)CCS1(=O)=O.
What is the InChIKey of 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide?
The InChIKey is YXUHHUHTPZQPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S3/c1-11(2)9-15-13(5-7-22(15,17)18)21-14-6-8-23(19,20)16(14)10-12(3)4/h11-16H,5-10H2,1-4H3.
What are the key properties of 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide?
2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide has a molecular weight of 382.61 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3-[2-(2-methylpropyl)-1,1-dioxothiolan-3-yl]sulfanylthiolane 1,1-dioxide is sourced from PubChem (CID 90401454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).