S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate

C9H15NO4S2 — CID 123667070

IUPACS-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate
SMILESCOC(=O)NC(C(=O)SS)C1CCOCC1
InChIInChI=1S/C9H15NO4S2/c1-13-9(12)10-7(8(11)16-15)6-2-4-14-5-3-6/h6-7,15H,2-5H2,1H3,(H,10,12)
InChIKeyBXBVHUJRYKNAKZ-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.24
Rot. Bonds3

About S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate

S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate (PubChem CID 123667070) has the molecular formula C9H15NO4S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate.

Molecular Properties

Compound NameS-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate
PubChem CID123667070
Molecular FormulaC9H15NO4S2
Molecular Weight265.36 g/mol
Exact Mass265.04
IUPAC NameS-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate
SMILESCOC(=O)NC(C(=O)SS)C1CCOCC1
InChIInChI=1S/C9H15NO4S2/c1-13-9(12)10-7(8(11)16-15)6-2-4-14-5-3-6/h6-7,15H,2-5H2,1H3,(H,10,12)
InChIKeyBXBVHUJRYKNAKZ-UHFFFAOYSA-N
XLogP1.24
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-amino-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123481327
methyl N-[(1R)-3-methyl-1-(oxan-4-yl)-2-oxobutyl]carbamate
CID 59470809
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
methyl N-[(1S)-2-(2-tert-butylpyrrolidin-1-yl)-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 163669024
ethane;methyl N-(1-cyclopropyl-2-oxopropyl)carbamate
CID 143630049
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
methyl N-[2,2-dimethyl-1-(oxan-4-yl)butyl]carbamate
CID 130436609
methyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-(oxolan-3-yl)ethyl]carbamate
CID 90196570
methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 51036263
methyl N-(1-cyclopropyl-2-methylbut-2-enyl)carbamate
CID 118066650
(2R)-2-(methoxycarbonylamino)-2-(oxetan-3-yl)acetic acid
CID 86330213
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770

Frequently Asked Questions

What is the IUPAC name of S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate?
The IUPAC name of S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate (CID 123667070) is S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate.
What is the SMILES notation for S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate?
The canonical SMILES for S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate is COC(=O)NC(C(=O)SS)C1CCOCC1.
What is the InChIKey of S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate?
The InChIKey is BXBVHUJRYKNAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S2/c1-13-9(12)10-7(8(11)16-15)6-2-4-14-5-3-6/h6-7,15H,2-5H2,1H3,(H,10,12).
What are the key properties of S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate?
S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate has a molecular weight of 265.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl 2-(methoxycarbonylamino)-2-(oxan-4-yl)ethanethioate is sourced from PubChem (CID 123667070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).