3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile

C10H18N2S — CID 146319893

IUPAC3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile
SMILESCS(C)(C)CC(CC#N)CCC#N
InChIInChI=1S/C10H18N2S/c1-13(2,3)9-10(6-8-12)5-4-7-11/h10H,4-6,9H2,1-3H3
InChIKeyNSZMTOCAVKEHES-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.51
Rot. Bonds5

About 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile

3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile (PubChem CID 146319893) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile.

Molecular Properties

Compound Name3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile
PubChem CID146319893
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile
SMILESCS(C)(C)CC(CC#N)CCC#N
InChIInChI=1S/C10H18N2S/c1-13(2,3)9-10(6-8-12)5-4-7-11/h10H,4-6,9H2,1-3H3
InChIKeyNSZMTOCAVKEHES-UHFFFAOYSA-N
XLogP2.51
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile?
The IUPAC name of 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile (CID 146319893) is 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile.
What is the SMILES notation for 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile?
The canonical SMILES for 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile is CS(C)(C)CC(CC#N)CCC#N.
What is the InChIKey of 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile?
The InChIKey is NSZMTOCAVKEHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-13(2,3)9-10(6-8-12)5-4-7-11/h10H,4-6,9H2,1-3H3.
What are the key properties of 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile?
3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile has a molecular weight of 198.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(trimethyl-λ4-sulfanyl)methyl]hexanedinitrile is sourced from PubChem (CID 146319893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).