(7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione

C13H27NOS2Si — CID 71466070

IUPAC(7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)CC(=S)NCCS1
InChIInChI=1S/C13H27NOS2Si/c1-12(2,3)18(5,6)15-10-13(4)9-11(16)14-7-8-17-13/h7-10H2,1-6H3,(H,14,16)/t13-/m1/s1
InChIKeyNFSZARDXOUKSNZ-CYBMUJFWSA-N
MW305.59 g/mol
LogP3.82
Rot. Bonds3

About (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione

(7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione (PubChem CID 71466070) has the molecular formula C13H27NOS2Si and a molecular weight of 305.59 g/mol. Its IUPAC name is (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione.

Molecular Properties

Compound Name(7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione
PubChem CID71466070
Molecular FormulaC13H27NOS2Si
Molecular Weight305.59 g/mol
Exact Mass305.13
IUPAC Name(7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione
SMILESCC(C)(C)[Si](C)(C)OC[C@@]1(C)CC(=S)NCCS1
InChIInChI=1S/C13H27NOS2Si/c1-12(2,3)18(5,6)15-10-13(4)9-11(16)14-7-8-17-13/h7-10H2,1-6H3,(H,14,16)/t13-/m1/s1
InChIKeyNFSZARDXOUKSNZ-CYBMUJFWSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione?
The IUPAC name of (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione (CID 71466070) is (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione.
What is the SMILES notation for (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione?
The canonical SMILES for (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione is CC(C)(C)[Si](C)(C)OC[C@@]1(C)CC(=S)NCCS1.
What is the InChIKey of (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione?
The InChIKey is NFSZARDXOUKSNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H27NOS2Si/c1-12(2,3)18(5,6)15-10-13(4)9-11(16)14-7-8-17-13/h7-10H2,1-6H3,(H,14,16)/t13-/m1/s1.
What are the key properties of (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione?
(7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione has a molecular weight of 305.59 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methyl-1,4-thiazepane-5-thione is sourced from PubChem (CID 71466070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).