(2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane

C7H13NS3 — CID 154619295

IUPAC(2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane
SMILESCSS[C@H](CN=C=S)C(C)C
InChIInChI=1S/C7H13NS3/c1-6(2)7(11-10-3)4-8-5-9/h6-7H,4H2,1-3H3/t7-/m1/s1
InChIKeyUVHGLMYXIAYTMQ-SSDOTTSWSA-N
MW207.39 g/mol
LogP3.12
Rot. Bonds5

About (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane

(2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane (PubChem CID 154619295) has the molecular formula C7H13NS3 and a molecular weight of 207.39 g/mol. Its IUPAC name is (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane.

Molecular Properties

Compound Name(2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane
PubChem CID154619295
Molecular FormulaC7H13NS3
Molecular Weight207.39 g/mol
Exact Mass207.02
IUPAC Name(2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane
SMILESCSS[C@H](CN=C=S)C(C)C
InChIInChI=1S/C7H13NS3/c1-6(2)7(11-10-3)4-8-5-9/h6-7H,4H2,1-3H3/t7-/m1/s1
InChIKeyUVHGLMYXIAYTMQ-SSDOTTSWSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane?
The IUPAC name of (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane (CID 154619295) is (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane.
What is the SMILES notation for (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane?
The canonical SMILES for (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane is CSS[C@H](CN=C=S)C(C)C.
What is the InChIKey of (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane?
The InChIKey is UVHGLMYXIAYTMQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H13NS3/c1-6(2)7(11-10-3)4-8-5-9/h6-7H,4H2,1-3H3/t7-/m1/s1.
What are the key properties of (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane?
(2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane has a molecular weight of 207.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-isothiocyanato-3-methyl-2-(methyldisulfanyl)butane is sourced from PubChem (CID 154619295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).